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Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis (MPDSTB)
ANAMIKA SINGH GAUR ANSHU BHARDWAJ ARUN SHARMA LIJO JOHN M RAM VIVEK NEHA TRIPATHI PRASAD V BHARATAM RAKESH KUMAR SRIDHARA JANARDHAN ABHAYSINH MORI ANIRBAN BANERJI ANDREW M LYNN ANMOL J HEMROM ANURAG PASSI APARNA SINGH ASHEESH KUMAR CHARUVAKA MUVVA CHINMAI MADHURI CHINMAYEE CHOUDHURY D ARUN KUMAR DEEPAK PANDIT DEEPAK R BHARTI DEVESH KUMAR ER AZHAGIYA SINGAM GAJENDRA PS RAGHAVA HARI SAILAJA HARISH JANGRA KAAMINI RAITHATHA KARUNAKAR TANNEERU KUMARDEEP CHAUDHARY M KARTHIKEYAN M PRASANTHI NANDAN KUMAR N YEDUKONDALU NEERAJ K RAJPUT P SRI SARANYA PANKAJ NARANG PRASUN DUTTA R VENKATA KRISHNAN REETU SHARMA R SRINITHI RUCHI MISHRA S HEMASRI SANDEEP SINGH SUBRAMANIAN VENKATESAN SURESH KUMAR UCA JALEEL VIJAY KHEDKAR YOGESH JOSHI G NARAHARI SASTRY
Regular Article Volume 129 Issue 5 May 2017 pp 515-531
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https://www.ias.ac.in/article/fulltext/jcsc/129/05/0515-0531 -
Keywords
Tuberculosis ;chemoinformatics ;open science ;neglected diseases ;drug discovery portal ;web-based technology. -
Abstract
Molecular Property Diagnostic Suite (MPDSTB) is a web tool (http://mpds.osdd.net) designed to assist the in silico drug discovery attempts towards Mycobacterium tuberculosis (Mtb). (MPDSTB) tool has nine modules which are classified into data library (1–3), data processing (4–5) and data analysis (6–9). Module 1 is a repository of literature and related information available on the Mtb. Module 2 deals with the protein targetanalysis of the chosen disease area. Module 3 is the compound library consisting of 110.31 million unique molecules generated from public domain databases and custom designed search tools. Module 4 contains toolsfor chemical file format conversions and 2D to 3D coordinate conversions. Module 5 helps in calculating the molecular descriptors. Module 6 specifically handles QSAR model development tools using descriptors generated in the Module 5. Module 7 integrates the AutoDock Vina algorithm for docking, while module 8 provides screening filters. Module 9 provides the necessary visualization tools for both small and large molecules. The workflow-based open source web portal,(MPDSTB) 1.0.1 can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular.
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Author Affiliations
ANAMIKA SINGH GAUR1 ANSHU BHARDWAJ2 ARUN SHARMA2 LIJO JOHN1 M RAM VIVEK1 NEHA TRIPATHI3 PRASAD V BHARATAM3 RAKESH KUMAR2 SRIDHARA JANARDHAN1 ABHAYSINH MORI3 ANIRBAN BANERJI1 ANDREW M LYNN4 ANMOL J HEMROM4 ANURAG PASSI2 APARNA SINGH1 ASHEESH KUMAR5 CHARUVAKA MUVVA6 CHINMAI MADHURI7 CHINMAYEE CHOUDHURY1 D ARUN KUMAR1 DEEPAK PANDIT7 DEEPAK R BHARTI4 DEVESH KUMAR5 ER AZHAGIYA SINGAM6 GAJENDRA PS RAGHAVA2 HARI SAILAJA8 HARISH JANGRA3 KAAMINI RAITHATHA8 KARUNAKAR TANNEERU1 KUMARDEEP CHAUDHARY2 M KARTHIKEYAN7 M PRASANTHI1 NANDAN KUMAR1 N YEDUKONDALU1 NEERAJ K RAJPUT2 P SRI SARANYA1 PANKAJ NARANG4 PRASUN DUTTA8 R VENKATA KRISHNAN3 REETU SHARMA1 R SRINITHI1 RUCHI MISHRA5 S HEMASRI1 SANDEEP SINGH2 SUBRAMANIAN VENKATESAN6 SURESH KUMAR5 UCA JALEEL8 VIJAY KHEDKAR7 YOGESH JOSHI7 G NARAHARI SASTRY1
- Centre for Molecular Modeling, CSIR-Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500 007, India
- Bioinformatics Centre, CSIR-Institute of Microbial Technology, Chandigarh 160 036, India
- Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Mohali 160 062, India
- School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110 067, India
- Department of Applied Physics, Babasaheb Bhimrao Ambedkar University, Lucknow 226 025, India
- Chemical Laboratory, CSIR-Central Leather Research Institute, Chennai 600 020, India
- Chemical Engineering and Process Development, CSIR-National Chemical Laboratory, Pune 411 008, India
- Open Source Drug Discovery Consortium, New Delhi, India
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Dates
- Published
- 15 May 2017
- Manuscript received
- 5 March 2017
- Manuscript revised
- 20 March 2017
- Accepted
- 22 March 2017
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