Gaur, Anamika Singh ; Bhardwaj, Anshu ; Sharma, Arun ; John, Lijo ; Vivek, M Ram ; Tripathi, Neha ; Bharatam, Prasad V ; Kumar, Rakesh ; Janardhan, Sridhara ; Mori, Abhaysinh ; Banerji, Anirban ; Lynn, Andrew M ; Hemrom, Anmol J ; Passi, Anurag ; Singh, Aparna ; Kumar, Asheesh ; Muvva, Charuvaka ; Madhuri, Chinmai ; Choudhury, Chinmayee ; Kumar, D Arun ; Pandit, Deepak ; Bharti, Deepak R. ; Kumar, Devesh ; Singam, ER Azhagiya ; Raghava, Gajendra PS ; Sailaja, Hari ; Jangra, Harish ; Raithatha, Kaamini ; Tanneeru, Karunakar ; Chaudhary, Kumardeep ; Karthikeyan, M ; Prasanthi, M ; Kumar, Nandan ; Yedukondalu, N ; Rajput, Neeraj K ; Saranya, P Sri ; Narang, Pankaj ; Dutta, Prasun ; Krishnan, R Venkata ; Sharma, Reetu ; Srinithi, R ; Mishra, Ruchi ; Hemasri, S ; Singh, Sandeep ; Venkatesan, Subramanian ; Kumar, Suresh ; Jaleel, Uca ; Khedkar, Vijay ; Joshi, Yogesh ; Sastry, G Narahari (2017) Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis $$(\mathbf{MPDS}^{\mathbf{TB}})$$ ( MPDS TB ) Journal of Chemical Sciences, 129 (5). pp. 515-531. ISSN 0974-3626
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Official URL: http://doi.org/10.1007/s12039-017-1268-4
Related URL: http://dx.doi.org/10.1007/s12039-017-1268-4
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 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, MPDSTB 1.0.1 can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer Nature Switzerland AG. |
| Keywords: | Tuberculosis; Chemoinformatics; Open Science; Neglected Diseases; Drug Discovery Portal; Web-based Technology. |
| ID Code: | 116727 |
| Deposited On: | 12 Apr 2021 12:03 |
| Last Modified: | 12 Apr 2021 12:03 |
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