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J Mol Graph Model. 2018 Mar;80:95-103. doi: 10.1016/j.jmgm.2017.12.020. Epub 2018 Jan 6.

FilTer BaSe: A web accessible chemical database for small compound libraries.

Author information

1
Bioinformatics Centre, Savitribai Phule Pune University, Pune, 411007, India.
2
Tech Mahindra Pvt Ltd, Pune, 411006, India.
3
Department of Biotechnology, Savitribai Phule Pune University, Pune, 411007, India.
4
Bioinformatics Centre, Savitribai Phule Pune University, Pune, 411007, India. Electronic address: rohan@bioinfo.net.in.

Abstract

Finding novel chemical agents for targeting disease associated drug targets often requires screening of large number of new chemical libraries. In silico methods are generally implemented at initial stages for virtual screening. Filtering of such compound libraries on physicochemical and substructure ground is done to ensure elimination of compounds with undesired chemical properties. Filtering procedure, is redundant, time consuming and requires efficient bioinformatics/computer manpower along with high end software involving huge capital investment that forms a major obstacle in drug discovery projects in academic setup. We present an open source resource, FilTer BaSe- a chemoinformatics platform (http://bioinfo.net.in/filterbase/) that host fully filtered, ready to use compound libraries with workable size. The resource also hosts a database that enables efficient searching the chemical space of around 348,000 compounds on the basis of physicochemical and substructure properties. Ready to use compound libraries and database presented here is expected to aid a helping hand for new drug developers and medicinal chemists.

KEYWORDS:

Bioinformatics; Chemoinformatics; Compound libraries; Drug discovery; FilTer BaSe; Substructure searching; Virtual screening

PMID:
29328995
DOI:
10.1016/j.jmgm.2017.12.020

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