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Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules
Background: Solubility is a physical property of high importance to the pharmaceutical industry, the prediction of which for potential drugs has so far been a hard task. We attempted to predict the solubility of acetylsalicylic acid (ASA) by estimating the absolute chemical potentials of its most st...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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F1000 Research Limited
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6069752/ https://www.ncbi.nlm.nih.gov/pubmed/30109026 http://dx.doi.org/10.12688/f1000research.14960.2 |