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Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution
The computation of tautomer ratios of druglike molecules is enormously important in computer-aided drug discovery, as over a quarter of all approved drugs can populate multiple tautomeric species in solution. Unfortunately, accurate calculations of aqueous tautomer ratios—the degree to which these s...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8409483/ https://www.ncbi.nlm.nih.gov/pubmed/34567495 http://dx.doi.org/10.1039/d1sc01185e |