Why to use chemical rules in pre-screening?
It is well-known that drug-like molecules usually have a specific range of physicochemical properties. At present, this feature is typically described by some knowledge-based rules, such as the famous Lipinski’s “rule of five”. Our own experience in applying X-Score in virtual library screening also suggests that by turning on the chemical rules for pre-screening, the false positives in the final results could be largely reduced. We recommend you to apply these chemical rules in structure-based virtual screening unless you have better ideas of how to select your compounds.
