FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery

摘要

Identification of small molecules that could be interesting starting points for drug discovery or to investigate a biological system as in chemical biology endeavours is both time consuming and costly. In silico approaches that assist the design of quality compound collections or help to prioritize molecules before synthesis or purchase are therefore valuable. Here quality refers to the selection of molecules that pass one or several selected filters that can be tuned by the users according to the project and the stage of the project. These filters can involve prediction of physicochemical properties, search for toxicophores or other unwanted chemical groups.