DOGS: Reaction-Driven de novo Design of Bioactive Compounds

We present a computational method for the reaction-based de novo design of drug-like molecules. The software DOGS (Design of Genuine Structures) features a ligand-based strategy for automated ‘in silico’ assembly of potentially novel bioactive compounds. The quality of the designed compounds is asse...

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Main Authors: Hartenfeller, Markus, Zettl, Heiko, Walter, Miriam, Rupp, Matthias, Reisen, Felix, Proschak, Ewgenij, Weggen, Sascha, Stark, Holger, Schneider, Gisbert
Formáid: Artigo
Teanga:Inglês
Foilsithe: Public Library of Science 2012
Ábhair:
Research Article
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC3280956/
https://ncbi.nlm.nih.gov/pubmed/22359493
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pcbi.1002380
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