@article { ISI:000360934400007,
	title = {Design and development of cheminfocloud: an integrated cloud enabled platform for virtual screening},
	journal = {Combinatorial Chemistry \& High Throughput Screening},
	volume = {18},
	number = {6},
	year = {2015},
	month = {JAN},
	pages = {604-619},
	publisher = {BENTHAM SCIENCE PUBL LTD},
	address = {EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES},
	abstract = {<p>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.</p>},
	keywords = {Chemoinformatics, cloud computing, machine learning, Molecular docking, OpenVz, sequence alignment, spectra prediction, text mining, virtual screening},
	issn = {1386-2073},
	doi = {10.2174/1386207318666150703113656},
	author = {Karthikeyan, Muthukumarasamy and Pandit, Deepak and Bhavasar, Arvind and Vyas, Renu}
}
@article {48370,
	title = {BESFA: bioinformatics based evolutionary, structural \& functional analysis of prostate, Placenta, Ovary, Testis, and Embryo (POTE) paralogs},
	journal = {Heliyon},
	volume = {8},
	year = {2022},
	month = {SEP},
	pages = {e10476},
	type = {Article},
	abstract = {<p>
	The POTE family comprises 14 paralogues and is primarily expressed in Prostate, Placenta, Ovary, Testis, Embryo (POTE), and cancerous cells. The prospective function of the POTE protein family under physiological conditions is less understood. We systematically analyzed their cellular localization and molecular docking analysis to elucidate POTE proteins{\textquoteright} structure, function, and Adaptive Divergence. Our results suggest that group three POTE paralogs (POTEE, POTEF, POTEI, POTEJ, and POTEKP (a pseudogene)) exhibits significant variation among other members could be because of their Adaptive Divergence. Furthermore, our molecular docking studies on POTE protein revealed the highest binding affinity with NCI-approved anticancer compounds. Additionally, POTEE, POTEF, POTEI, and POTEJ were subject to an explicit molecular dynamic simulation for 50ns. MM-GBSA and other essential electrostatics were calculated that showcased that only POTEE and POTEF have absolute binding affinities with minimum energy exploitation. Thus, this study{\textquoteright}s outcomes are expected to drive cancer research to successful utilization of POTE genes family as a new biomarker, which could pave the way for the discovery of new therapies.</p>
},
	keywords = {(MMGBSA), Adaptive divergence, Evolution, generalized born surface area, Homology, Mechanics, Molecular docking, Molecular dynamic simulation molecular, POTE paralogs},
	doi = {10.1016/j.heliyon.2022.e10476},
	author = {Qazi, Sahar and Jit, Bimal Prasad and Das, Abhishek and Karthikeyan, Muthukumarasamy and Saxena, Amit and Ray, M. D. and Singh, Angel Rajan and Raza, Khalid and Jayaram, B. and Sharma, Ashok}
}
