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• W3206100792 abstract "Abstract Ligand GA is introduced in this work and approaches the problem of finding small molecules inhibiting protein functions by using the protein site to find close to optimal or optimal small molecule binders. Genetic algorithms (GA) are an effective means for approximating or solving computationally hard mathematics problems with large search spaces such as this one. The algorithm is designed to include constraints on the generated molecules from ADME restriction, localization in a binding site, specified hydrogen bond requirements, toxicity prevention from multiple proteins, sub-structure restrictions, and database inclusion. This algorithm and work is in the context of computational modeling, ligand design and docking to protein sites." @default.
• W3206100792 created "2021-10-25" @default.
• W3206100792 creator A5088687944 @default.
• W3206100792 date "2021-10-12" @default.
• W3206100792 modified "2023-09-24" @default.
• W3206100792 title "Ligand GA: a genetic algorithm for automated protein inhibitor design" @default.
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• W3206100792 doi "https://doi.org/10.1101/2021.10.11.463970" @default.
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