Portal de Periódicos da CAPES

Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design Special thanks to Neil R. Taylor for his help in preparation of the manuscript.

2000; National Institutes of Health; Volume: 39; Issue: 22 Linguagem: Inglês

Gisbert Schneider, Odile Clément‐Chomienne, Laurence Hilfiger, Petra Schneider, Stefan F. Kirsch, HJ Böhm, Werner Neidhart,

Receptor Mechanisms and Signaling

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.