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

30 October 2022

Photo: Sophia Hönig

The superposition of small molecules is still one of the main pillars of ligand-based drug discovery. It is a standard technique in molecular modeling and for some more advanced in silico applications of drug discovery a critical prerequisite. The extensive review on molecule superposition by Sophia Hönig, Christian Lemmen and Matthias Rarey features a great overview on the computational methods and all the tools and software available. In this publication 51 superposition methods are presented with a focus on those published in the 21st century. For 36 methods that are currently available, a briefly description and comparison of the respective pose generation and scoring processes is given. The article offers a helpful guide for the computational chemists and a great introduction for beginners in ligand-based drug design.

The full article can be found here.