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• W2337967155 abstract "In this work the idea was investigated whether calculated hydration energy (ΔGhyd ) can be used as a molecular descriptor in defining promising regions of chemical space for drug design. Calculating ΔGhyd using the Density Solvation Model (SMD) in conjunction with the density functional theory (DFT) gave an excellent correlation with experimental values. Furthermore, calculated ΔGhyd correlates reasonably well with experimental water solubility (r(2) =0.545) and also log P (r(2) =0.530). Three compound collections were used: Known drugs (n=150), drug-like compounds (n=100) and simple organic compounds (n=140). As an approximation only molecules, which do not de/protonate at physiological pH were considered. A relatively broad distribution was seen for the known drugs with an average at -15.3 kcal/mol and a standard deviation of 7.5 kcal/mol. Interestingly, much lower averages were found for the drug-like compounds (-7.5 kcal/mol) and the simple organic compounds (-3.1 kcal/mol) with tighter distributions; 4.3 and 3.2 kcal/mol, respectively. This trend was not observed for these collections when calculated log P and log S values were used. The considerable greater exothermic ΔGhyd average for the known drugs clearly indicates in order to develop a successful drug candidate value of ΔGhyd <-5 kcal/mol or less is preferable." @default.
• W2337967155 created "2016-06-24" @default.
• W2337967155 creator A5071321918 @default.
• W2337967155 creator A5089093526 @default.
• W2337967155 date "2016-04-13" @default.
• W2337967155 modified "2023-10-05" @default.
• W2337967155 title "Hydration Free Energy as a Molecular Descriptor in Drug Design: A Feasibility Study" @default.
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• W2337967155 doi "https://doi.org/10.1002/minf.201501035" @default.
• W2337967155 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27492087" @default.
• W2337967155 hasPublicationYear "2016" @default.
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