FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects

Background: Drug discovery and chemical biology are exceedingly complex and demanding enterprises. In recent years there are been increasing awareness about the importance of predicting/optimizing the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of small chemical compounds along the search process rather than at the final stages. Fast methods for evaluating ADMET properties of small molecules often involve applying a set of simple empirical rules (educated guesses) and as such, compound collections' property profiling can be performed in silico. Clearly, these rules cannot assess the full complexity of the human body but can provide valuable information and assist decision-making. Results: This paper presents FAF-Drugs2, a free adaptable tool for ADMET filtering of electronic compound collections. FAF-Drugs2 is a command line utility program (e.g., written in Python) based on the open source chemistry toolkit OpenBabel, which performs various ph...

• Type: Journal
• Year: 2008
• Where: BMCBI
• Authors: David Lagorce, Olivier Sperandio, Hervé Galons, Maria A. Miteva, Bruno O. Villoutreix
• Keywords: BMCBI 2008, Compound Collection, Drug Discovery, Simple Empirical Rules