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Building shape-focused pharmacophore models for effective docking screening

Abstract The performance of molecular docking can be improved by comparing the shape similarity of the flexibly sampled poses against the target proteins’ inverted binding cavities. The effectiveness of these pseudo-ligands or negative image-based models in docking rescoring is boosted further by pe...

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Principais autores: Paola Moyano-Gómez, Jukka V. Lehtonen, Olli T. Pentikäinen, Pekka A. Postila
Formato: Artigo
Idioma:Inglês
Publicado em: BMC 2024-08-01
coleção:Journal of Cheminformatics
Assuntos:
Distance-based graph clustering
Shape-focused pharmacophore modeling
Flexible-ligand molecular docking
Docking rescoring
Shape similarity
Virtual screening
Acesso em linha:https://doi.org/10.1186/s13321-024-00857-6
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