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ChemFlow—From 2D Chemical Libraries to Protein–Ligand Binding Free Energies
[Image: see text] The accurate prediction of protein–ligand binding affinities is a fundamental problem for the rational design of new drug entities. Current computational approaches are either too expensive or inaccurate to be effectively used in virtual high-throughput screening campaigns. In addi...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9875305/ https://www.ncbi.nlm.nih.gov/pubmed/36603846 http://dx.doi.org/10.1021/acs.jcim.2c00919 |