What is FilTer BaSe all about?
First task to identify a novel chemical scaffold against any therapeutically important target protein is to craft a suitable compound library. Such compounds libraries are traditionally filtered on basis of Lipinski's rule of 5 to address the issue of oral bioavailability. Many anti-infectious drugs, some anti-cancer agents and natural compounds tend to escape these rules. Moreover, new rules are frequently updated and implemented in library screening procedures. Majority of compound libraries are provided in unfiltered form whereas subsequent filtering procedure require significant amount of time, expert bioinformatics and computational manpower that constitute a major bottle neck in current drug discovery regimen in academic setup and government labs.
We have developed FilTer BaSe - a chemoinformatics platform to facilitate fully filtered compound library comprising data around 3,48,000 compounds that is obtained from regular procedure like salt removal, library formatting, library filtering on basis of standard physicochemical and sub-structure filters. We attempt to make considerable chemical space available for drug screening purpose from the resulting compound library preparation process.
Key features of the Resource
1) Easily manageable sized and fully filtered compound libraries.
2) User-friendly interface for querying compounds with physicochemical properties
3) Efficient sub-structure based querying system
How to Cite FilTer BaSe
Baban S.Kolte, Sanjay R.Londhe, Bhushan R.Solanki, Rajesh N.Gacche, Rohan J.Meshram, FilTer BaSe: A web accessible chemical database for small compound libraries, Journal of Molecular Graphics and Modelling 2018 March;80:95–103, DOI:10.1016/j.jmgm.2017.12.020 Elsevier | Pubmed
Please see the Help page for more information.