Open Source Software and Web Services for Designing Therapeutic Molecules

Deepak      Singla; Sandeep Kumar      Dhanda; Jagat Singh      Chauhan; Anshu      Bhardwaj; Samir K.      Brahmachari; Open Source Drug Discovery      Consortium; Gajendra P.S.      Raghava

Abstract

Despite the tremendous progress in the field of drug designing, discovering a new drug molecule is still a challenging task. Drug discovery and development is a costly, time consuming and complex process that requires millions of dollar and 10-15 years to bring new drug molecules in the market. This huge investment and long-term process are attributed to high failure rate, complexity of the problem and strict regulatory rules, in addition to other factors. Given the availability of ‘big’ data with ever improving computing power, it is now possible to model systems which is expected to provide time and cost effectiveness to drug discovery process. Computer Aided Drug Designing (CADD) has emerged as a fast alternative method to bring down the cost involved in discovering a new drug. In past, numerous computer programs have been developed across the globe to assist the researchers working in the field of drug discovery. Broadly, these programs can be classified in three categories, freeware, shareware and commercial software. In this review, we have described freeware or open-source software that are commonly used for designing therapeutic molecules. Major emphasis will be on software and web services in the field of chemo- or pharmaco-informatics that includes in silico tools used for computing molecular descriptors, inhibitors designing against drug targets, building QSAR models, and ADMET properties.

Keywords: Open source drug discovery, QSAR models, software, machine learning techniques, chemoinformatics, pharmacoinformatics.

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