Arslan, Evrim published the artcileA blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach, Computed Properties of 111-87-5, the main research area is Computer-aided drug design; DFT; Octanol/water partition coefficient; SAMPL6; Solvation free energies.
Abstract: In this study quantum mech. methods were used to predict the solvation energies of a series of drug-like mols. both in water and in octanol, in the context of the SAMPL6 n-octanol/water partition coefficient challenge. In pharmaceutical design, n-octanol/water partition coefficient, LogP, describes the drug′s hydrophobicity and membrane permeability, thus, a well-established theor. method that rapidly determines the hydrophobicity of a drug, enables the progress of the drug design. In this study, the solvation free energies were obtained via six different methodologies (B3LYP, M06-2X and ωB97XD functionals with 6-311+G** and 6-31G* basis sets) by taking into account the environment implicitly; the methodol. chosen (B3LYP/6-311+G**) was used later to evaluate ΔGsolv by using explicit water as solvent. We optimized each conformer in different solvents sep., our calculations have shown that the stability of the conformers is highly dependent on the solvent environment. We have compared implicitly and explicitly solvated systems, the interaction of one explicit water with drug-mols. at the proper location leads to the prediction of more accurate LogP values.
Journal of Computer-Aided Molecular Design published new progress about Computer-aided drug design; DFT; Octanol/water partition coefficient; SAMPL6; Solvation free energies. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Computed Properties of 111-87-5.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts