Molecular property diagnostic suite (MPDS): Development of disease-specific open source web portals for drug discovery

Molecular property diagnostic suite (MPDS) is a Galaxy-based open source drug discovery and development platform. MPDS web portals are designed for several diseases, such as tuberculosis, diabetes mellitus, and other metabolic disorders, specifically aimed to evaluate and estimate the drug-likeness...

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Vydané v:SAR and QSAR in environmental research Ročník 28; číslo 11; s. 913 - 926
Hlavní autori: Nagamani, S., Gaur, A. S., Tanneeru, K., Muneeswaran, G., Madugula, S. S., Consortium, MPDS, Druzhilovskiy, D., Poroikov, V. V., Sastry, G. N.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: England Taylor & Francis 02.11.2017
Taylor & Francis Ltd
Predmet:
Bioinformatics
chemical space
chemoinformatics
Data analysis
Data integration
Data processing
Diabetes mellitus
Diagnostic systems
disease-specific
drug discovery
Galaxies
Metabolic disorders
Modules
Molecular modelling
Molecular properties
Molecular structure
Public domain
Tuberculosis
Web portals
chemoinformatics
web portals
chemical space
disease-specific
drug discovery
Data integration
ISSN:1062-936X, 1029-046X, 1029-046X
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Popis
Shrnutí:Molecular property diagnostic suite (MPDS) is a Galaxy-based open source drug discovery and development platform. MPDS web portals are designed for several diseases, such as tuberculosis, diabetes mellitus, and other metabolic disorders, specifically aimed to evaluate and estimate the drug-likeness of a given molecule. MPDS consists of three modules, namely data libraries, data processing, and data analysis tools which are configured and interconnected to assist drug discovery for specific diseases. The data library module encompasses vast information on chemical space, wherein the MPDS compound library comprises 110.31 million unique molecules generated from public domain databases. Every molecule is assigned with a unique ID and card, which provides complete information for the molecule. Some of the modules in the MPDS are specific to the diseases, while others are non-specific. Importantly, a suitably altered protocol can be effectively generated for another disease-specific MPDS web portal by modifying some of the modules. Thus, the MPDS suite of web portals shows great promise to emerge as disease-specific portals of great value, integrating chemoinformatics, bioinformatics, molecular modelling, and structure- and analogue-based drug discovery approaches.
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ISSN:1062-936X
1029-046X
1029-046X
DOI:10.1080/1062936X.2017.1402819