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Article

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

Journal of chemical information and modeling - 1 Jan 2000

Fechner Uli, Schneider Gisbert

Abstract excerpt

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 obtained from the pseudo-retrosynthesis of a collection of pharmacologically active compounds following the RECAP principle. The influence of mutation and...

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PMID: 17315990
DOI: 10.1021/ci6005307

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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