@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 { ISI:000360934400001,
	title = {Design and development of new chemoinformatics tools for virtual screening},
	journal = {Combinatorial Chemistry \& High Throughput Screening},
	volume = {18},
	number = {6},
	year = {2015},
	month = {JAN},
	pages = {526-527},
	publisher = {BENTHAM SCIENCE PUBL LTD},
	address = {EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES},
	issn = {1386-2073},
	doi = {10.2174/138620731806150902190608},
	author = {Karthikeyan, Muthukumarasamy and Vyas, Renu}
}
@article {47013,
	title = {Design of novel drug-like molecules using informatics rich secondary metabolites analysis of Indian medicinal and aromatic plants},
	journal = {Combinatorial Chemistry \& High Throughput Screening},
	volume = {23},
	year = {2020},
	month = {JAN},
	pages = {1113-1131},
	type = {Article},
	abstract = {<p>Background: Several medicinal plants are being used in Indian medicine systems from ancient times. However, in most cases, the specific molecules or the active ingredients responsible for the medicinal or therapeutic properties are not yet known. Objective: This study aimed to report a computational protocol as well as a tool for generating novel potential drug candidates from the bioactive molecules of Indian medicinal and aromatic plants through the chemoinformatics approach. Methods: We built a database of the Indian medicinal and aromatic plants coupled with associated information (plant families, plant parts used for the medicinal purpose, structural information, therapeutic properties, etc.) We also developed a Java-based chemoinformatics open-source tool called DoMINE (Database of Medicinally Important Natural products from plantaE) for the generation of virtual library and screening of novel molecules from known medicinal plant molecules. We employed chemoinformatics approaches to in-silico screened metabolites from 104 Indian medicinal and aromatic plants and designed novel drug-like bioactive molecules. For this purpose, 1665 ring containing molecules were identified by text mining of literature related to the medicinal plant species, which were later used to extract 209 molecular scaffolds. Different scaffolds were further used to build a focused virtual library. Virtual screening was performed with cluster analysis to predict drug-like and lead-like molecules from these plant molecules in the context of drug discovery. The predicted drug-like and lead-like molecules were evaluated using chemoinformatics approaches and statistical parameters, and only the most significant molecules were proposed as the candidate molecules to develop new drugs. Results and Conclusion: The supra network of molecules and scaffolds identifies the relationship between the plant molecules and drugs. Cluster analysis of virtual library molecules showed that novel molecules had more pharmacophoric properties than toxicophoric and chemophoric properties. We also developed the DoMINE toolkit for the advancement of natural product-based drug discovery through chemoinformatics approaches. This study will be useful in developing new drug molecules from the known medicinal plant molecules. Hence, this work will encourage experimental organic chemists to synthesize these molecules based on the predicted values. These synthesized molecules need to be subjected to biological screening to identify potential molecules for drug discovery research.</p>
},
	keywords = {Drugs, medicinal plants, Metabolites, scaffolds, text mining, virtual libraries, virtual screening},
	issn = {1386-2073},
	doi = {10.2174/1386207323666200606211342},
	author = {Karade, Divya and Vijayasarathi, Durairaj and Kadoo, Narendra and Vyas, Renu and Ingle, P. K. and Karthikeyan, Muthukumarasamy}
}
