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Updated: Feb 15, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

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

Baban S Kolte¹, Sanjay R Londhe¹, Bhushan R Solanki²

¹Bioinformatics Centre, Savitribai Phule Pune University, Pune, 411007, India.

Journal of Molecular Graphics & Modelling

|January 13, 2018

Summary

This summary is machine-generated.

This study introduces FilTer BaSe, an open-source chemoinformatics platform simplifying drug discovery. It offers pre-filtered compound libraries and a searchable database, reducing time and cost for researchers.

Keywords:

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

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Area of Science:

Chemoinformatics
Drug Discovery
Computational Chemistry

Background:

Screening large chemical libraries is crucial for identifying novel drug agents.
In silico virtual screening is an initial step, but filtering compounds is time-consuming and resource-intensive.
Current filtering methods pose significant obstacles for academic drug discovery projects due to cost and expertise requirements.

Purpose of the Study:

To present FilTer BaSe, an open-source chemoinformatics platform.
To provide readily usable, filtered compound libraries and a searchable database.
To facilitate drug discovery by reducing the burden of compound filtering.

Main Methods:

Development of an open-source chemoinformatics platform named FilTer BaSe.
Hosting fully filtered, ready-to-use compound libraries of manageable size.
Creating a database for efficient searching of approximately 348,000 compounds based on physicochemical and substructure properties.

Main Results:

FilTer BaSe provides accessible, pre-filtered compound libraries.
The platform includes a database for efficient chemical space exploration.
The resource significantly streamlines the initial stages of drug discovery.

Conclusions:

FilTer BaSe offers a cost-effective and efficient solution for compound library filtering.
The platform is expected to accelerate drug development and aid medicinal chemists.
Open-source resources like FilTer BaSe are vital for overcoming barriers in academic drug discovery.