The SHAFTS method adopts hybrid similarity metric of molecular shape and colored (labeled) chemistry groups by pharmacophore features for 3D similarity calculation and ranking, which is designed to integrated the strength of both pharmacophore matching and volumetric overlay approaches.
A feature triplet hashing method is used for fast molecular alignment poses enumeration, and the optimal superposition between the target and the query molecules can be prioritized by calculating corresponding “hybrid similarities”. SHAFTS is suitable for large-scale virtual screening with single or multiple bioactive compounds as the query“templates” regardless of whether corresponding experimentally determined conformations are available.