Small molecule superposition: A comprehensive overview on pose scoring of the latest methods

Abstract The superposition of small molecules is a standard technique in molecular modeling and for some more advanced silico applications drug discovery critical prerequisite. aims superposing are manifold. An assessment the 3D similarity, an understanding SAR compound series, or ultimately estimate likelihood to be active selective against target protein interest. Considering so many objectives it not surprising that new superpositioning methods continuously developed overlay problem cannot considered solved. We present 51 with focus on those published 21st century. For 36 currently available, we briefly describe compare respective pose generation scoring processes. While community got wealth at hand, scientific necessity rigorous comparable benchmarking becomes apparent. This article categorized under: Data Science > Chemoinformatics Software Molecular Modeling