Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design

U Fechner, G Schneider

文献索引：Schneider, Gisbert; Clement-Chomienne, Odile; Hilfiger, Laurence; Schneider, Petra; Kirsch, Stefan; Boehm, Hans-Joachim; Neidhart, Werner Angewandte Chemie, International Edition, 2000 , vol. 39, # 22 p. 4130 - 4133 Angewandte Chemie, 2000 , vol. 112, p. 4305 - 4309

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被引用次数: 49

摘要

We implemented a fragment-based de novo design algorithm for a population-based optimization of molecular structures. The concept is grounded on an evolution strategy with mutation and crossover operators for structure breeding. Molecular building blocks were