ArticleJournal of computer-aided molecular design2020
Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge.
Article in Journal of computer-aided molecular design, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.Journal of computer-aided molecular design · 2022Article
- Predicting partition coefficients for the SAMPL7 physical property challenge using the ClassicalGSG method.Journal of computer-aided molecular design · 2021Article
- Membrane permeability of small molecules from unbiased molecular dynamics simulations.The Journal of chemical physics · 2020Article
- Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.Journal of computer-aided molecular design · 2020Article
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4 authors.
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Abstract
Accurately computing partition coefficients is a pivotal part of drug discovery. Specifically, octanol-water partition coefficients can provide information into hydrophobicity of drug-like molecules, as well as a de facto representation of membrane permeability. However, one challenge facing the computation of partition coefficients is the need to encapsulate various microscopic environments. These include areas of largely bulk solvent (i.e., either water or octanol) or regions where octanol is saturated with water or areas of higher salt concentration. Also, tautomeric effects require consideration. Thus, we present a Boltzmann weighting approach that incorporates transfer free energies across varying microscopic media, as well as varying tautomeric state, to compute partition coefficients in the SAMPL6 challenge.
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