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Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design
Author(s) -
Schneider Gisbert,
ClémentChomienne Odile,
Hilfiger Laurence,
Schneider Petra,
Kirsch Stefan,
Böhm HansJoachim,
Neidhart Werner
Publication year - 2000
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20001117)39:22<4130::aid-anie4130>3.0.co;2-e
Subject(s) - virtual screening , representation (politics) , blocking (statistics) , computer science , space (punctuation) , process (computing) , theoretical computer science , evolutionary algorithm , computational biology , biology , artificial intelligence , bioinformatics , computer network , drug discovery , politics , political science , law , operating system
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.