FAF-Drugs2: A Free Tool for Drug Discovery
Author Information
Author(s): David Lagorce, Olivier Sperandio, Hervé Galons, Maria A Miteva, Bruno O Villoutreix
Primary Institution: Paris Descartes University, Paris Diderot University, Paris, France
Hypothesis
FAF-Drugs2 can effectively filter compound collections for ADMET properties.
Conclusion
FAF-Drugs2 is a versatile tool that helps prepare compound collections for drug discovery by applying various filtering rules.
Supporting Evidence
- FAF-Drugs2 can filter out toxic and unstable molecules.
- The tool implements 23 physicochemical rules and 204 substructure searching rules.
- It has been tested on a large compound collection of 457,761 compounds.
Takeaway
FAF-Drugs2 is a computer program that helps scientists find good drug candidates by checking if they have the right properties.
Methodology
FAF-Drugs2 uses Python and the OpenBabel toolkit to filter compound collections based on physicochemical properties and toxic functional groups.
Limitations
The tool relies on simple rules that may not fully capture the complexity of drug properties.
Digital Object Identifier (DOI)
Want to read the original?
Access the complete publication on the publisher's website