Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite

Author:

Gaur Anamika Singh,John Lijo,Kumar Nandan,Vivek M. Ram,Nagamani Selvaraman,Mahanta Hridoy Jyoti,Sastry G. NarahariORCID

Publisher

Springer Science and Business Media LLC

Subject

Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Drug Discovery,Molecular Biology,General Medicine,Information Systems,Catalysis

Reference47 articles.

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2. Bohari MH, Sastry GN (2012) FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols. J Mol Model 9:4263–4274. https://doi.org/10.1007/s00894-012-1416-1

3. Gaur AS, Bhardwaj A, Sharma A, John L, Vivek MR, Tripathi N, Bharatam PV, Kumar R, Janardhan S, Mori A, Banerji A, Lynn AM, Hemrom AJ, Passi A, Singh A, Kumar A, Muvva C, Madhuri C, Choudhury C, Kumar AD, Pandit D, Bharti DR, Kumar D, Singam AE, Raghava GPS, Sailaja H, Jangra H, Raithatha K, Tanneeru K, Chaudhary K, Karthikeyan M, Prasanthi M, Kumar N, Yedukondalu N, Rajput NK, Saranya PS, Narang P, Dutta P, Krishnan RV, Sharma R, Srinithi R, Mishra R, Hemasri S, Singh S, Venkatesan S, Kumar S, Jaleel UCA, Khedkar V, Joshi Y, Sastry GN (2017) Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis (MPDSTB). J Chem Sci 129:515. https://doi.org/10.1007/s12039-017-1268-4

4. Nagamani S, Gaur AS, Tanneeru K, Muneeswaran G, Madugula SS, MPDS Consortium, Druzhilovskiy D, Poroikov VV, Sastry GN (2017) Molecular property diagnostic suite (MPDS): development of disease-specific open-source web portals for drug discovery. SAR QSAR Environ Res 11:913–926. https://doi.org/10.1080/1062936X.2017.1402819

5. Gaur AS, Nagamani S, Tanneeru K, Druzhilovskiy D, Rudik A, Poroikov V, Sastry GN (2018) Molecular property diagnostic suite for diabetes mellitus (MPDSDM): an integrated web portal for drug discovery and drug repurposing. J Biomed Inf 85:114–125. https://doi.org/10.1016/j.jbi.2018.08.003

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