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Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble
Representing the 3D structures of ligands in virtual screenings via multi-conformer ensembles can be computationally intensive, especially for compounds with a large number of rotatable bonds. Thus, reducing the size of multi-conformer databases and the number of query conformers, while simultaneous...
| Autores principales: | , , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
Springer Netherlands
2010
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2901495/ https://www.ncbi.nlm.nih.gov/pubmed/20499135 http://dx.doi.org/10.1007/s10822-010-9365-1 |