#5806. Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol

July 2026publication date
Proposal available till 15-05-2025
4 total number of authors per manuscript0 $

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Journal’s subject area:
Physical and Theoretical Chemistry;
Computer Science Applications;
Drug Discovery;
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Abstract:
Blind predictions of octanol/water partition coefficients at 298.15 K for 22 drug-like compounds were made for the SAMPL7 challenge. The octanol/water partition coefficients were predicted using solvation free energies computed using molecular dynamics simulations, wherein we considered the use of both pure and water-saturated 1-octanol to model the octanol-rich phase. Water and 1-octanol were modeled using TIP4P and TrAPPE-UA, respectively, which have been shown to well reproduce the experimental mutual solubility, and the solutes were modeled using GAFF. After the close of the SAMPL7 challenge, we additionally made predictions using TIP4P/20XX water.
Keywords:
log P; Partition coefficient; SAMPL7; Solvation free energy

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