Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design
Gisbert Schneider, Odile Clément‐Chomienne, Laurence Hilfiger, Petra Schneider, Stefan F. Kirsch, Hans‐Joachim Böhm, Werner L. Neidhart · Angewandte Chemie International Edition · 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.