Figure 1

Schematic diagram of the FAF-Drugs2 package architecture. FAF-Drugs2 requires as input files a compound collection in SDF format and two parameter files, one containing physicochemical thresholds and the other, the list of substructures that have to be investigated. Several output files are generated, among others, one containing the molecules that do pass the filters and another one, the molecules that do not pass the test. In addition, a table file reporting all the computed values/descriptors for each compound is provided (see text for explanations).