Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis $$(\mathbf{MPDS}^{\mathbf{TB}})$$ ( MPDS TB )
| Autor: | Subramanian Venkatesan, Neeraj Kumar Rajput, Pankaj Narang, Aparna Singh, Prasun Dutta, D Arun Kumar, Karunakar Tanneeru, Anurag Passi, Anshu Bhardwaj, Harish Jangra, Kaamini Raithatha, Uca Jaleel, Anamika Singh Gaur, Prasad V. Bharatam, G. Narahari Sastry, Anmol J. Hemrom, Ruchi Mishra, S Hemasri, Deepak R. Bharti, Gajendra Ps Raghava, Yogesh M. Joshi, Hari Sailaja, Rakesh Kumar, P Sri Saranya, Suresh Kumar, M Prasanthi, Deepak Pandit, Kumardeep Chaudhary, N Yedukondalu, M. Karthikeyan, R. Venkata Krishnan, Sridhara Janardhan, Devesh Kumar, M Ram Vivek, Neha Tripathi, E. R. Azhagiya Singam, Reetu Sharma, Asheesh Kumar, R Srinithi, Lijo John, Chinmayee Choudhury, Andrew M. Lynn, Arun Sharma, Abhaysinh Mori, Nandan Kumar, Vijay M. Khedkar, Charuvaka Muvva, Sandeep Singh, Chinmai Madhuri, Anirban Banerji |
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| Rok vydání: | 2017 |
| Předmět: |
0301 basic medicine
Discrete mathematics Computer science Suite Nanotechnology General Chemistry File format 01 natural sciences 0104 chemical sciences Autodock vina 010404 medicinal & biomolecular chemistry 03 medical and health sciences 030104 developmental biology Open source Molecular property Data library Model development Protein target |
| Zdroj: | Journal of Chemical Sciences. 129:515-531 |
| ISSN: | 0973-7103 0974-3626 |
| DOI: | 10.1007/s12039-017-1268-4 |
| Popis: | Molecular Property Diagnostic Suite ( $$\text {MPDS}^{\mathrm{TB}}$$ ) is a web tool ( http://mpds.osdd.net ) designed to assist the in silico drug discovery attempts towards Mycobacterium tuberculosis (Mtb). $$\text {MPDS}^{\mathrm{TB}}$$ 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 target analysis 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 tools for 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, $$\text {MPDS}^{\mathrm{TB}}$$ 1.0.1 can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular. SYNOPSIS: A web-based $$\text {MPDS}^{\mathrm{TB}}$$ Galaxy tool is developed for assessing therapeutic potential of molecules. $$\text {MPDS}^{\mathrm{TB}}$$ is categorized into Data Library, Data Processing and Data Analysis. It can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular. |
| Databáze: | OpenAIRE |
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