Molecular Property Diagnostic Suite - Tuberculosis (MPDSTB)

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Scope:
Summary:A disease-specific web portal for Tuberculosis for drug discovery and development.

Comments

  • G. N. Sastry’s group at Centre for Molecular Modeling, CSIR-IICT, India has been in the forefront of developing disease-specific web portals for the last 7 to 8 years. The first portal supports tuberculosis research, was published in 2017, and is available at http://mpds.osdd.net and http://mpds.csiriict.in [1]. We are very keen to expand our work on these lines, by making more disease specific web portals in the near future.
  • MPDSTB web portal has nine modules that 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 Mycobacterium tuberculosis. 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. All the molecules are assigned a unique MPDS ID and corresponding card. 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 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.

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    Citations

    • Gaur, A. S.; Bhardwaj, A.; Sharma, A.; John, L.; Vivek, M. R; Tripathi, N.; Bharatam, P. V.; Kumar, R.; Janardhan, S.; Mori, A.; Banerji, A.; Lynn, A. M.; Hemrom, A. J.; Passi, A.; Singh, A.; Kumar,A.; Muvva, C.; Madhuri, C.; Choudhury, C.; Kumar, A. D.; Pandit, D.; Bharti, D. R.; Kumar, D.; Singam, A. Er.; Raghava, G. P. S.; Sailaja, H.; Jangra, H.; Raithatha, K.; Tanneeru, K.; Chaudhary, K.; Karthikeyan, M.; Prasanthi, M.; Kumar, N.; Yedukondalu, N.; Rajput, N. K; Saranya, P. S.; Narang, P.; Dutta, P.; Krishnan, R. V.; Sharma, R.; Srinithi, R.; Mishra R.; Hemasri, S.; Singh, S.; Venkatesan, S.; Kumar, S.; Jaleel, U. C. A.; Khedkar, V.; Joshi, Y.; Sastry, G. N. Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis (MPDSTB). J. Chem. Sci. 2017, 129, 515-531.
    • MPDSTB tagged publications in the Galaxy Publication library

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