Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design Special thanks to Neil R. Taylor for his help in preparation of the manuscript.
Gisbert Schneider, Odile Clément‐Chomienne, Laurence Hilfiger, Petra Schneider, Stefan F. Kirsch, HJ Böhm, Werner L. Neidhart · PubMed · 2000
Potent K+-channel blocking agents were generated de novo using a novel computer-based evolutionary design strategy (TOPAS). The method is based on an adaptive optimization process in virtual chemical space. The picture shows the structural formula of a template and assignment of generalized atom types on the molecular framework as a two-dimensional representation.