<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kulkarni, Abhijit J.</style></author><author><style face="normal" font="default" size="100%">Jayaraman, Valadi K.</style></author><author><style face="normal" font="default" size="100%">Kulkarni, Bhaskar D.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Review on lazy learning regressors and their applications in QSAR</style></title><secondary-title><style face="normal" font="default" size="100%">Combinatorial Chemistry &amp; High Throughput Screening</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">classification</style></keyword><keyword><style  face="normal" font="default" size="100%">lazy learning</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">Quantitative structure activity relationship (QSAR)</style></keyword><keyword><style  face="normal" font="default" size="100%">regression</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2009</style></year><pub-dates><date><style  face="normal" font="default" size="100%">MAY</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">4</style></number><publisher><style face="normal" font="default" size="100%">BENTHAM SCIENCE PUBL LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">EXECUTIVE STE Y26, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES</style></pub-location><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">440-450</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Building accurate quantitative structure-activity relationships (QSAR) is important in drug design, environmental modeling, toxicology, and chemical property prediction. QSAR methods can be utilized to solve mainly two types of problems viz., pattern recognition, (or classification) where output is discrete (i.e. class information), e. g., active or non-active molecule, binding or non-binding molecule etc., and function approximation, (i.e. regression) where the output is continuous (e.g., actual activity prediction). The present review deals with the second type of problem (regression) with specific attention to one of the most effective machine learning procedures, viz. lazy learning. The methodologies of the algorithm along with the relevant technical information are discussed in detail. We also present three real life case studies to briefly outline the typical characteristics of the modeling formalism.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">4</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">2.573</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Karthikeyan, Muthukumarasamy</style></author><author><style face="normal" font="default" size="100%">Pandit, Deepak</style></author><author><style face="normal" font="default" size="100%">Bhavasar, Arvind</style></author><author><style face="normal" font="default" size="100%">Vyas, Renu</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Design and development of cheminfocloud: an integrated cloud enabled platform for virtual screening</style></title><secondary-title><style face="normal" font="default" size="100%">Combinatorial Chemistry &amp; High Throughput Screening</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Chemoinformatics</style></keyword><keyword><style  face="normal" font="default" size="100%">cloud computing</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword><keyword><style  face="normal" font="default" size="100%">OpenVz</style></keyword><keyword><style  face="normal" font="default" size="100%">sequence alignment</style></keyword><keyword><style  face="normal" font="default" size="100%">spectra prediction</style></keyword><keyword><style  face="normal" font="default" size="100%">text mining</style></keyword><keyword><style  face="normal" font="default" size="100%">virtual screening</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2015</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">6</style></number><publisher><style face="normal" font="default" size="100%">BENTHAM SCIENCE PUBL LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES</style></pub-location><volume><style face="normal" font="default" size="100%">18</style></volume><pages><style face="normal" font="default" size="100%">604-619</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The power of cloud computing and distributed computing has been harnessed to handle vast and heterogeneous data required to be processed in any virtual screening protocol. A cloud computing platorm ChemInfoCloud was built and integrated with several chemoinformatics and bioinformatics tools. The robust engine performs the core chemoinformatics tasks of lead generation, lead optimisation and property prediction in a fast and efficient manner. It has also been provided with some of the bioinformatics functionalities including sequence alignment, active site pose prediction and protein ligand docking. Text mining, NMR chemical shift (1H, 13C) prediction and reaction fingerprint generation modules for efficient lead discovery are also implemented in this platform. We have developed an integrated problem solving cloud environment for virtual screening studies that also provides workflow management, better usability and interaction with end users using container based virtualization, OpenVz.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">6</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">1.041</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Vyas, Renu</style></author><author><style face="normal" font="default" size="100%">Bapat, Sanket</style></author><author><style face="normal" font="default" size="100%">Jain, Esha</style></author><author><style face="normal" font="default" size="100%">Tambe, Sanjeev S.</style></author><author><style face="normal" font="default" size="100%">Karthikeyan, Muthukumarasamy</style></author><author><style face="normal" font="default" size="100%">Kulkarni, Bhaskar D.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Study of applications of machine learning based classification methods for virtual screening of lead molecules</style></title><secondary-title><style face="normal" font="default" size="100%">Combinatorial Chemistry &amp; High Throughput Screening</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Anti-anginal</style></keyword><keyword><style  face="normal" font="default" size="100%">anti-arrythmic</style></keyword><keyword><style  face="normal" font="default" size="100%">anti-bacterial</style></keyword><keyword><style  face="normal" font="default" size="100%">anti-convulsant</style></keyword><keyword><style  face="normal" font="default" size="100%">anti-depressant anti-diabetic</style></keyword><keyword><style  face="normal" font="default" size="100%">binary QSAR</style></keyword><keyword><style  face="normal" font="default" size="100%">chemophore</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">pharmacophore</style></keyword><keyword><style  face="normal" font="default" size="100%">toxicophore</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2015</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">7</style></number><publisher><style face="normal" font="default" size="100%">BENTHAM SCIENCE PUBL LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES</style></pub-location><volume><style face="normal" font="default" size="100%">18</style></volume><pages><style face="normal" font="default" size="100%">658-672</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The ligand-based virtual screening of combinatorial libraries employs a number of statistical modeling and machine learning methods. A comprehensive analysis of the application of these methods for the diversity oriented virtual screening of biological targets/drug classes is presented here. A number of classification models have been built using three types of inputs namely structure based descriptors, molecular fingerprints and therapeutic category for performing virtual screening. The activity and affinity descriptors of a set of inhibitors of four target classes DHFR, COX, LOX and NMDA have been utilized to train a total of six classifiers viz. Artificial Neural Network (ANN), k nearest neighbor (k-NN), Support Vector Machine (SVM), Naive Bayes (NB), Decision Tree - (DT) and Random Forest - (RF). Among these classifiers, the ANN was found as the best classifier with an AUC of 0.9 irrespective of the target. New molecular fingerprints based on pharmacophore, toxicophore and chemophore (PTC), were used to build the ANN models for each dataset. A good accuracy of 87.27% was obtained using 296 chemophoric binary fingerprints for the COX-LOX inhibitors compared to pharmacophoric (67.82 %) and toxicophoric (70.64 %). The methodology was validated on the classical Ames mutagenecity dataset of 4337 molecules. To evaluate it further, selectivity and promiscuity of molecules from five drug classes viz. anti-anginal, anti-convulsant, anti-depressant, anti-arrhythmic and anti-diabetic were studied. The TPC fingerprints computed for each category were able to capture the drug-class specific features using the k-NN classifier. These models can be useful for selecting optimal molecules for drug design.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">7</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">1.041</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Vyas, Renu</style></author><author><style face="normal" font="default" size="100%">Bapat, Sanket</style></author><author><style face="normal" font="default" size="100%">Goel, Purva</style></author><author><style face="normal" font="default" size="100%">Karthikeyan, Muthukumarasamy</style></author><author><style face="normal" font="default" size="100%">Tambe, Sanjeev S.</style></author><author><style face="normal" font="default" size="100%">Kulkarni, Bhaskar D.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Application of genetic programming (GP) formalism for building disease predictive models from protein-protein interactions (PPI) data</style></title><secondary-title><style face="normal" font="default" size="100%">IEEE-ACM Transactions on Computational Biology and Bioinformatics</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Binding energy</style></keyword><keyword><style  face="normal" font="default" size="100%">cancer</style></keyword><keyword><style  face="normal" font="default" size="100%">Disease</style></keyword><keyword><style  face="normal" font="default" size="100%">genetic programming</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">protein-protein interactions</style></keyword><keyword><style  face="normal" font="default" size="100%">symbolic regression</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2018</style></year><pub-dates><date><style  face="normal" font="default" size="100%">FEB</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">15</style></volume><pages><style face="normal" font="default" size="100%">27-37</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Protein-protein interactions (PPIs) play a vital role in the biological processes involved in the cell functions and disease pathways. The experimental methods known to predict PPIs require tremendous efforts and the results are often hindered by the presence of a large number of false positives. Herein, we demonstrate the use of a new Genetic Programming (GP) based Symbolic Regression (SR) approach for predicting PPIs related to a disease. In this case study, a dataset consisting of 135 PPI complexes related to cancer was used to construct a generic PPI predicting model with good PPI prediction accuracy and generalization ability. A high correlation coefficient (CC) magnitude of 0.893, and low root mean square error (RMSE), and mean absolute percentage error (MAPE) values of 478.221 and 0.239, respectively, were achieved for both the training and test set outputs. To validate the discriminatory nature of the model, it was applied on a dataset of diabetes complexes where it yielded significantly low CC values. Thus, the GP model developed here serves a dual purpose: (a) a predictor of the binding energy of cancer related PPI complexes, and (b) a classifier for discriminating PPI complexes related to cancer from those of other diseases.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.955</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Gaur, Neeraj K.</style></author><author><style face="normal" font="default" size="100%">Goyal, Venuka Durani</style></author><author><style face="normal" font="default" size="100%">Kulkarni, Kiran</style></author><author><style face="normal" font="default" size="100%">Makde, Ravindra D.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Machine learning classifiers aid virtual screening for efficient design of mini-protein therapeutics</style></title><secondary-title><style face="normal" font="default" size="100%">Bioorganic &amp; Medicinal Chemistry Letters</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Drug design</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">Mini-proteins</style></keyword><keyword><style  face="normal" font="default" size="100%">Protein therapeutics</style></keyword><keyword><style  face="normal" font="default" size="100%">virtual screening</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2021</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">38</style></volume><pages><style face="normal" font="default" size="100%">127852</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;De novo design of mini-proteins (4-12 kDa) has recently been shown to produce new candidates for protein therapeutics. They are temperature stable molecules that bind to the drug target with high affinity for inhibiting its interactions. The development of mini-protein binders requires laboratory screening of tens of thousands of molecules for effective target binding. In this study we trained machine learning classifiers which can distinguish, with 90% accuracy and 80% precision, mini-protein binders from non-binding molecules designed for a particular target; this significantly reduces the number of mini protein candidates for experimental screening. Further, on the basis of our results we propose a multi-stage protocol where a small dataset (few hundred experimentally verified target-specific mini-proteins) can be used to train classifiers for improving the efficiency of mini-protein design for any specific target.&lt;/p&gt;</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">2.823</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Panditrao, Gauri</style></author><author><style face="normal" font="default" size="100%">Bhowmick, Rupa</style></author><author><style face="normal" font="default" size="100%">Meena, Chandrakala</style></author><author><style face="normal" font="default" size="100%">Sarkar, Ram Rup</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Emerging landscape of molecular interaction networks: opportunities, challenges and prospects</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Biosciences</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Centrality</style></keyword><keyword><style  face="normal" font="default" size="100%">disease mechanisms</style></keyword><keyword><style  face="normal" font="default" size="100%">hybrid network-based models</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">molecular interaction networks</style></keyword><keyword><style  face="normal" font="default" size="100%">network topology</style></keyword><keyword><style  face="normal" font="default" size="100%">systems biology</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">47</style></volume><pages><style face="normal" font="default" size="100%">24</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Network biology finds application in interpreting molecular interaction networks and providing insightful inferences using graph theoretical analysis of biological systems. The integration of computational bio-modelling approaches with different hybrid network-based techniques provides additional information about the behaviour of complex systems. With increasing advances in high-throughput technologies in biological research, attempts have been made to incorporate this information into network structures, which has led to a continuous update of network biology approaches over time. The newly minted centrality measures accommodate the details of omics data and regulatory network structure information. The unification of graph network properties with classical mathematical and computational modelling approaches and technologically advanced approaches like machine-learning- and artificial intelligence-based algorithms leverages the potential application of these techniques. These computational advances prove beneficial and serve various applications such as essential gene prediction, identification of drug-disease interaction and gene prioritization. Hence, in this review, we have provided a comprehensive overview of the emerging landscape of molecular interaction networks using graph theoretical approaches. With the aim to provide information on the wide range of applications of network biology approaches in understanding the interaction and regulation of genes, proteins, enzymes and metabolites at different molecular levels, we have reviewed the methods that utilize network topological properties, emerging hybrid network-based approaches and applications that integrate machine learning techniques to analyse molecular interaction networks. Further, we have discussed the applications of these approaches in biomedical research with a note on future prospects.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">2</style></issue><work-type><style face="normal" font="default" size="100%">Review</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Indian&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	1.885&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Agarwal, Sheena</style></author><author><style face="normal" font="default" size="100%">Joshi, Kavita</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Looking beyond adsorption energies to understand interactions at surface using machine learning</style></title><secondary-title><style face="normal" font="default" size="100%">ChemistrySelect</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Adsorption energy</style></keyword><keyword><style  face="normal" font="default" size="100%">Bondlength activation</style></keyword><keyword><style  face="normal" font="default" size="100%">catalysis</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">OCT</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">7</style></volume><pages><style face="normal" font="default" size="100%">e202202414</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Identifying factors that influence interactions at the surface is still an active area of research. In this work, the importance of analyzing bond length activations (BLact) along with adsorption energies (E-a) while interpreting Density Functional Theory (DFT) results is emphasized. Investigating adsorption of different small molecules, such as O-2, N-2, CO, and CO2, on commonly studied facets ((100), (110), and (111)) of seven fcc transition metal surfaces (M=Ag, Au, Cu, Ir, Rh, Pt, and Pd) demonstrates the missing linear correlation between E-a and BLact. Further, tree based Machine Learning (ML) models reinforce the missing linear correlation between the two parameters and also highlight the importance of analyzing both to develop a better understanding of adsorption at surfaces. The best performing Random Forest models have a mean absolute error (MAE) of 0.19 eV for E-a prediction, and even lower MAE of 0.012 angstrom for BLact prediction. While often d-band center is correlated with E-a, our observations show that infact the d-band center has a better correlation with BLact. These observations emphasizes the role of BLact in gaining a fuller picture for catalysis. The fact that the factors responsible for BLact is a lesser-explored subject adds to the novelty of the findings.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">39</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	2.307&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Singh, Prateek</style></author><author><style face="normal" font="default" size="100%">Ujjainiya, Rajat</style></author><author><style face="normal" font="default" size="100%">Prakash, Satyartha</style></author><author><style face="normal" font="default" size="100%">Naushin, Salwa</style></author><author><style face="normal" font="default" size="100%">Sardana, Viren</style></author><author><style face="normal" font="default" size="100%">Bhatheja, Nitin</style></author><author><style face="normal" font="default" size="100%">Singh, Ajay Pratap</style></author><author><style face="normal" font="default" size="100%">Barman, Joydeb</style></author><author><style face="normal" font="default" size="100%">Kumar, Kartik</style></author><author><style face="normal" font="default" size="100%">Gayali, Saurabh</style></author><author><style face="normal" font="default" size="100%">Khan, Raju</style></author><author><style face="normal" font="default" size="100%">Rawat, Birendra Singh</style></author><author><style face="normal" font="default" size="100%">Tallapaka, Karthik Bharadwaj</style></author><author><style face="normal" font="default" size="100%">Anumalla, Mahesh</style></author><author><style face="normal" font="default" size="100%">Lahiri, Amit</style></author><author><style face="normal" font="default" size="100%">Kar, Susanta</style></author><author><style face="normal" font="default" size="100%">Bhosale, Vivek</style></author><author><style face="normal" font="default" size="100%">Srivastava, Mrigank</style></author><author><style face="normal" font="default" size="100%">Mugale, Madhav Nilakanth</style></author><author><style face="normal" font="default" size="100%">Pandey, C. P.</style></author><author><style face="normal" font="default" size="100%">Khan, Shaziya</style></author><author><style face="normal" font="default" size="100%">Katiyar, Shivani</style></author><author><style face="normal" font="default" size="100%">Raj, Desh</style></author><author><style face="normal" font="default" size="100%">Ishteyaque, Sharmeen</style></author><author><style face="normal" font="default" size="100%">Khanka, Sonu</style></author><author><style face="normal" font="default" size="100%">Rani, Ankita</style></author><author><style face="normal" font="default" size="100%">Promila</style></author><author><style face="normal" font="default" size="100%">Sharma, Jyotsna</style></author><author><style face="normal" font="default" size="100%">Seth, Anuradha</style></author><author><style face="normal" font="default" size="100%">Dutta, Mukul</style></author><author><style face="normal" font="default" size="100%">Saurabh, Nishant</style></author><author><style face="normal" font="default" size="100%">Veerapandian, Murugan</style></author><author><style face="normal" font="default" size="100%">Venkatachalam, Ganesh</style></author><author><style face="normal" font="default" size="100%">Bansal, Deepak</style></author><author><style face="normal" font="default" size="100%">Gupta, Dinesh</style></author><author><style face="normal" font="default" size="100%">Halami, Prakash M.</style></author><author><style face="normal" font="default" size="100%">Peddha, Muthukumar Serva</style></author><author><style face="normal" font="default" size="100%">Veeranna, Ravindra P.</style></author><author><style face="normal" font="default" size="100%">Pal, Anirban</style></author><author><style face="normal" font="default" size="100%">Singh, Ranvijay Kumar</style></author><author><style face="normal" font="default" size="100%">Anandasadagopan, Suresh Kumar</style></author><author><style face="normal" font="default" size="100%">Karuppanan, Parimala</style></author><author><style face="normal" font="default" size="100%">Rahman, Syed Nasar</style></author><author><style face="normal" font="default" size="100%">Selvakumar, Gopika</style></author><author><style face="normal" font="default" size="100%">Venkatesan, Subramanian</style></author><author><style face="normal" font="default" size="100%">Karmakar, Malay Kumar</style></author><author><style face="normal" font="default" size="100%">Sardana, Harish Kumar</style></author><author><style face="normal" font="default" size="100%">Kothari, Anamika</style></author><author><style face="normal" font="default" size="100%">Parihar, Devendra Singh</style></author><author><style face="normal" font="default" size="100%">Thakur, Anupma</style></author><author><style face="normal" font="default" size="100%">Saifi, Anas</style></author><author><style face="normal" font="default" size="100%">Gupta, Naman</style></author><author><style face="normal" font="default" size="100%">Singh, Yogita</style></author><author><style face="normal" font="default" size="100%">Reddu, Ritu</style></author><author><style face="normal" font="default" size="100%">Gautam, Rizul</style></author><author><style face="normal" font="default" size="100%">Mishra, Anuj</style></author><author><style face="normal" font="default" size="100%">Mishra, Avinash</style></author><author><style face="normal" font="default" size="100%">Gogeri, Iranna</style></author><author><style face="normal" font="default" size="100%">Rayasam, Geethavani</style></author><author><style face="normal" font="default" size="100%">Padwad, Yogendra</style></author><author><style face="normal" font="default" size="100%">Patial, Vikram</style></author><author><style face="normal" font="default" size="100%">Hallan, Vipin</style></author><author><style face="normal" font="default" size="100%">Singh, Damanpreet</style></author><author><style face="normal" font="default" size="100%">Tirpude, Narendra</style></author><author><style face="normal" font="default" size="100%">Chakrabarti, Partha</style></author><author><style face="normal" font="default" size="100%">Maity, Sujay Krishna</style></author><author><style face="normal" font="default" size="100%">Ganguly, Dipyaman</style></author><author><style face="normal" font="default" size="100%">Sistla, Ramakrishna</style></author><author><style face="normal" font="default" size="100%">Balthu, Narender Kumar</style></author><author><style face="normal" font="default" size="100%">Kumar, Kiran A.</style></author><author><style face="normal" font="default" size="100%">Ranjith, Siva</style></author><author><style face="normal" font="default" size="100%">Kumar, B. Vijay</style></author><author><style face="normal" font="default" size="100%">Jamwal, Piyush Singh</style></author><author><style face="normal" font="default" size="100%">Wali, Anshu</style></author><author><style face="normal" font="default" size="100%">Ahmed, Sajad</style></author><author><style face="normal" font="default" size="100%">Chouhan, Rekha</style></author><author><style face="normal" font="default" size="100%">Gandhi, Sumit G.</style></author><author><style face="normal" font="default" size="100%">Sharma, Nancy</style></author><author><style face="normal" font="default" size="100%">Rai, Garima</style></author><author><style face="normal" font="default" size="100%">Irshad, Faisal</style></author><author><style face="normal" font="default" size="100%">Jamwal, Vijay Lakshmi</style></author><author><style face="normal" font="default" size="100%">Paddar, Masroor Ahmad</style></author><author><style face="normal" font="default" size="100%">Khan, Sameer Ullah</style></author><author><style face="normal" font="default" size="100%">Malik, Fayaz</style></author><author><style face="normal" font="default" size="100%">Ghosh, Debashish</style></author><author><style face="normal" font="default" size="100%">Thakkar, Ghanshyam</style></author><author><style face="normal" font="default" size="100%">Barik, S. K.</style></author><author><style face="normal" font="default" size="100%">Tripathi, Prabhanshu</style></author><author><style face="normal" font="default" size="100%">Satija, Yatendra Kumar</style></author><author><style face="normal" font="default" size="100%">Mohanty, Sneha</style></author><author><style face="normal" font="default" size="100%">Khan, Md Tauseef</style></author><author><style face="normal" font="default" size="100%">Subudhi, Umakanta</style></author><author><style face="normal" font="default" size="100%">Sen, Pradip</style></author><author><style face="normal" font="default" size="100%">Kumar, Rashmi</style></author><author><style face="normal" font="default" size="100%">Bhardwaj, Anshu</style></author><author><style face="normal" font="default" size="100%">Gupta, Pawan</style></author><author><style face="normal" font="default" size="100%">Sharma, Deepak</style></author><author><style face="normal" font="default" size="100%">Tuli, Amit</style></author><author><style face="normal" font="default" size="100%">Chaudhuri, Saumya Ray</style></author><author><style face="normal" font="default" size="100%">Krishnamurthi, Srinivasan</style></author><author><style face="normal" font="default" size="100%">Prakash, L.</style></author><author><style face="normal" font="default" size="100%">Rao, V. Ch</style></author><author><style face="normal" font="default" size="100%">Singh, B. N.</style></author><author><style face="normal" font="default" size="100%">Chaurasiya, Arvindkumar</style></author><author><style face="normal" font="default" size="100%">Chaurasiya, Meera</style></author><author><style face="normal" font="default" size="100%">Bhadange, Mayuri</style></author><author><style face="normal" font="default" size="100%">Likhitkar, Bhagyashree</style></author><author><style face="normal" font="default" size="100%">Mohite, Sharada</style></author><author><style face="normal" font="default" size="100%">Patil, Yogita</style></author><author><style face="normal" font="default" size="100%">Kulkarni, Mahesh</style></author><author><style face="normal" font="default" size="100%">Joshi, Rakesh</style></author><author><style face="normal" font="default" size="100%">Pandya, Vaibhav</style></author><author><style face="normal" font="default" size="100%">Mahajan, Sachin</style></author><author><style face="normal" font="default" size="100%">Patil, Amita</style></author><author><style face="normal" font="default" size="100%">Samson, Rachel</style></author><author><style face="normal" font="default" size="100%">Vare, Tejas</style></author><author><style face="normal" font="default" size="100%">Dharne, Mahesh</style></author><author><style face="normal" font="default" size="100%">Giri, Ashok</style></author><author><style face="normal" font="default" size="100%">Mahajan, Sachin</style></author><author><style face="normal" font="default" size="100%">Paranjape, Shilpa</style></author><author><style face="normal" font="default" size="100%">Sastry, G. Narahari</style></author><author><style face="normal" font="default" size="100%">Kalita, Jatin</style></author><author><style face="normal" font="default" size="100%">Phukan, Tridip</style></author><author><style face="normal" font="default" size="100%">Manna, Prasenjit</style></author><author><style face="normal" font="default" size="100%">Romi, Wahengbam</style></author><author><style face="normal" font="default" size="100%">Bharali, Pankaj</style></author><author><style face="normal" font="default" size="100%">Ozah, Dibyajyoti</style></author><author><style face="normal" font="default" size="100%">Sahu, RaviKumar</style></author><author><style face="normal" font="default" size="100%">Dutta, Prachurjya</style></author><author><style face="normal" font="default" size="100%">Singh, Moirangthem Goutam</style></author><author><style face="normal" font="default" size="100%">Gogoi, Gayatri</style></author><author><style face="normal" font="default" size="100%">Tapadar, Yasmin Begam</style></author><author><style face="normal" font="default" size="100%">Babu, Elapavalooru V. S. S. K.</style></author><author><style face="normal" font="default" size="100%">Sukumaran, Rajeev K.</style></author><author><style face="normal" font="default" size="100%">Nair, Aishwarya R.</style></author><author><style face="normal" font="default" size="100%">Puthiyamadam, Anoop</style></author><author><style face="normal" font="default" size="100%">Valappil, Prajeesh Kooloth</style></author><author><style face="normal" font="default" size="100%">Prasannakumari, Adrash Velayudhan Pillai</style></author><author><style face="normal" font="default" size="100%">Chodankar, Kalpana</style></author><author><style face="normal" font="default" size="100%">Damare, Samir</style></author><author><style face="normal" font="default" size="100%">Agrawal, Ved Varun</style></author><author><style face="normal" font="default" size="100%">Chaudhary, Kumardeep</style></author><author><style face="normal" font="default" size="100%">Agrawal, Anurag</style></author><author><style face="normal" font="default" size="100%">Sengupta, Shantanu</style></author><author><style face="normal" font="default" size="100%">Dash, Debasis</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Machine learning-based approach to determine infection status in recipients of BBV152 (Covaxin) whole-virion inactivated SARS-CoV-2 vaccine for serological surveys</style></title><secondary-title><style face="normal" font="default" size="100%">Computers in Biology and Medicine</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">BBV152</style></keyword><keyword><style  face="normal" font="default" size="100%">Covaxin</style></keyword><keyword><style  face="normal" font="default" size="100%">COVID-19</style></keyword><keyword><style  face="normal" font="default" size="100%">Ensemble methods</style></keyword><keyword><style  face="normal" font="default" size="100%">Infection</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">SARS-CoV-2</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">146</style></volume><pages><style face="normal" font="default" size="100%">105419</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Data science has been an invaluable part of the COVID-19 pandemic response with multiple applications, ranging from tracking viral evolution to understanding the vaccine effectiveness. Asymptomatic breakthrough infections have been a major problem in assessing vaccine effectiveness in populations globally. Serological discrimination of vaccine response from infection has so far been limited to Spike protein vaccines since whole virion vaccines generate antibodies against all the viral proteins. Here, we show how a statistical and machine learning (ML) based approach can be used to discriminate between SARS-CoV-2 infection and immune response to an inactivated whole virion vaccine (BBV152, Covaxin). For this, we assessed serial data on antibodies against Spike and Nucleocapsid antigens, along with age, sex, number of doses taken, and days since last dose, for 1823 Covaxin recipients. An ensemble ML model, incorporating a consensus clustering approach alongside the support vector machine model, was built on 1063 samples where reliable qualifying data existed, and then applied to the entire dataset. Of 1448 self-reported negative subjects, our ensemble ML model classified 724 to be infected. For method validation, we determined the relative ability of a random subset of samples to neutralize Delta versus wild-type strain using a surrogate neutralization assay. We worked on the premise that antibodies generated by a whole virion vaccine would neutralize wild type more efficiently than delta strain. In 100 of 156 samples, where ML prediction differed from self-reported uninfected status, neutralization against Delta strain was more effective, indicating infection. We found 71.8% subjects predicted to be infected during the surge, which is concordant with the percentage of sequences classified as Delta (75.6%-80.2%) over the same period. Our approach will help in real-world vaccine effectiveness assessments where whole virion vaccines are commonly used.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
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	6.698&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Ben Ayed, Rayda</style></author><author><style face="normal" font="default" size="100%">Moreau, Fabienne</style></author><author><style face="normal" font="default" size="100%">Ben Hlima, Hajer</style></author><author><style face="normal" font="default" size="100%">Rebai, Ahmed</style></author><author><style face="normal" font="default" size="100%">Ercisli, Sezai</style></author><author><style face="normal" font="default" size="100%">Kadoo, Narendra</style></author><author><style face="normal" font="default" size="100%">Hanana, Mohsen</style></author><author><style face="normal" font="default" size="100%">Assouguem, Amine</style></author><author><style face="normal" font="default" size="100%">Ullah, Riaz</style></author><author><style face="normal" font="default" size="100%">Ali, Essam A.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">SNP discovery and structural insights into OeFAD2 unravelling high oleic/linoleic ratio in olive oil</style></title><secondary-title><style face="normal" font="default" size="100%">Computational and Structural Biotechnology Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">docking</style></keyword><keyword><style  face="normal" font="default" size="100%">Fatty acid desaturase</style></keyword><keyword><style  face="normal" font="default" size="100%">Haplotype</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">Oleic/linoleic acid ratio</style></keyword><keyword><style  face="normal" font="default" size="100%">Protein structure</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2022</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">20</style></volume><pages><style face="normal" font="default" size="100%">1229-1243</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Fatty Acid Desaturase 2 (FAD2), a key enzyme in the fatty acid biosynthesis pathway, is involved in the desaturation and conversion of oleic acid to linoleic acid. Therefore, it plays a crucial role in oleic/linoleic acid ratio and the quality of olive oil. DNA sequencing of 19 FAD2 genes from a set of olive oil varieties revealed several single-nucleotide polymorphisms (SNPs) and highlighted associations between some of the SNPs and saturated fatty acids contents. This was further confirmed by SNP-interaction and machine learning approach. Haplotype diversity analysis led to the discovery of three highly polymorphic SNPs and four haplotypes harboring differential oleic/linoleic acid ratios. Moreover, a combination of molecular modeling and docking experiments allowed a deeper and better understanding of the structure-function relationship of the FAD2 enzyme. Sequence patterns and variations involved in the regulation of the FAD2 activity were also identified. Furthermore, S82C and H213N substitutions in OeFAD2 make the Oueslati variety more interesting in terms of fatty acid profile and oleic acid level. (C) 2022 The Authors. Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	6.155&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Karade, Divya</style></author><author><style face="normal" font="default" size="100%">Karade, Vikas</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">AIDrugApp: artificial intelligence-based Web-App for virtual screening of inhibitors against SARS-COV-2</style></title><secondary-title><style face="normal" font="default" size="100%">Journal  of Experimental &amp; Thereotical  Artificial  Intelligence </style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">ADME</style></keyword><keyword><style  face="normal" font="default" size="100%">deep neural network</style></keyword><keyword><style  face="normal" font="default" size="100%">drug designing</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">Molecular docking</style></keyword><keyword><style  face="normal" font="default" size="100%">SARS-CoV-2</style></keyword><keyword><style  face="normal" font="default" size="100%">virtual screening</style></keyword><keyword><style  face="normal" font="default" size="100%">Web application</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2023</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">35</style></volume><pages><style face="normal" font="default" size="100%">395-443</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Currently, there is no effective cure for SARS-COVID-19 diseases. The identification of novel therapeutic targets and drug-like compounds is required for the development of anti-COVID-19 drugs. Virtual screening is currently the most significant component for identifying drug-like molecules from large datasets for drug design and development. However, there are no effective easily available and user-friendly applications for virtual screening of drug leads against SARS-COV-2. Therefore, we have developed a user-friendly web-app named `AIDrugApp' for the virtual screening of inhibitor molecules against SARS-CoV-2. AIDrugApp is a novel open-access, deep learning AI-based inhibitory activity prediction and data statistics visualisation platform. Users can predict the inhibitory activities (Active/Inactive) and pIC-50 values of new compounds against SARS-CoV-2 replicase polyprotein, 3CLpro and human angiotensin-converting enzymes. It is also useful for virtual screening of chemical features of molecules towards SARS-COVID-19 clinical trial bioactivities. This paper presents the development and architecture of AIDrugApp. We also present two case studies where large sets of molecules were screened using the `Bioactivity Prediction' module of our app. Screened molecules were analysed further for validation by molecular docking and ADME analysis to identify the potential drug candidates.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">3</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	2.2&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Wilson, Nikhil</style></author><author><style face="normal" font="default" size="100%">Verma, Ashwini</style></author><author><style face="normal" font="default" size="100%">Maharana, Piyush Ranjan</style></author><author><style face="normal" font="default" size="100%">Sahoo, Ameeya Bhusan</style></author><author><style face="normal" font="default" size="100%">Joshi, Kavita</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">HyStor: an experimental database of hydrogen storage properties for various metal alloy classes</style></title><secondary-title><style face="normal" font="default" size="100%">International Journal of Hydrogen Energy</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Databases</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">Metal hydrides</style></keyword><keyword><style  face="normal" font="default" size="100%">Solid-state hydrogen storage</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2024</style></year><pub-dates><date><style  face="normal" font="default" size="100%">NOV </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">90</style></volume><pages><style face="normal" font="default" size="100%">460-469</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	In this work, we introduce the HyStor database, consisting of 1282 metal alloys along with their maximum hydrogen storage capacity (H2wt%) at a given absorption temperature. The curated HydPark database consist of 831 entries. We sourced compositions from research articles and various patent documents, resulting in addition of 451 compositions to the HydPark database. The addition is reflected in the data across all existing classes of alloys. Further, low entropy alloys (LEA), medium entropy alloys (MEA) and high entropy alloys (HEA) have been newly included classes. This has broadened the scope of the database to encompass the latest materials of interest for hydrogen storage. HyStor contains representation of 54 elements, with a temperature range of 200-800 K, and H2wt% ranging from 0.1 to 7.19. We conducted thorough checks for duplicate entries, erroneous data, and conflicting compositions within the database to ensure data quality. Furthermore, we conducted multiple tests to identify potential outlier compositions. The data curation and updation reflects into slight improved error metrics of the HYST model, reducing the Mean Absolute Error (MAE) from 0.31 to 0.29 and increasing the R2 score from 0.77 to 0.79.&lt;/p&gt;
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	Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	7.2&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Verma, Ashwini</style></author><author><style face="normal" font="default" size="100%">Joshi, Kavita</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">What drives property prediction for solid-state hydrogen storage? data or smart features?</style></title><secondary-title><style face="normal" font="default" size="100%">International Journal of Hydrogen Energy</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Experimental data</style></keyword><keyword><style  face="normal" font="default" size="100%">Feature engineering</style></keyword><keyword><style  face="normal" font="default" size="100%">Hydrogen storage</style></keyword><keyword><style  face="normal" font="default" size="100%">machine learning</style></keyword><keyword><style  face="normal" font="default" size="100%">Metal hydrides</style></keyword><keyword><style  face="normal" font="default" size="100%">Property prediction</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2026</style></year><pub-dates><date><style  face="normal" font="default" size="100%">APR </style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">226</style></volume><pages><style face="normal" font="default" size="100%">154499</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;
	Metal hydrides play a pivotal role in a wide range of applications, including hydrogen storage, compression, heat management, and catalysis, making them a central focus of interdisciplinary research spanning chemistry, materials science, and engineering. The performance of the metal hydride-based systems is strongly governed by the thermodynamics of metal-hydrogen interactions. Among key thermodynamic properties, the equilibrium plateau pressure (P-eq) is particularly critical, as it defines operating conditions for hydrogen absorption and desorption. Traditionally, determining P-eq requires extensive experimental measurements, which limits the pace of materials discovery. On the other hand, predicting it through ML-based models is constrained by the availability of limited data. In this work, we demonstrate that smart features can be a way to overcome this limitation. EquiP, an ML model trained to predict ln(P-eq) as a function of temperature, generates Van't Hoff plots (P-eq vs. 1/T), enabling rapid determination of enthalpy and entropy of hydride formation. We demonstrate that incorporating structural descriptors derived from X-ray diffraction (XRD) data improves the performance of the model, particularly with sparse training datasets. A model trained using only compositional descriptors yields a validation mean absolute error (MAE) of 0.21 bar, whereas incorporating XRD features reduces the MAE substantially to 0.07 bar. This work demonstrates that with limited data, intelligent feature design grounded in domain knowledge is the key to improving predictions of complex material properties.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;
	Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;
	8.3&lt;/p&gt;
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