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Rapid estimation of hydrophobicity for virtual combinatorial library analysis.

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Oprea, Tudor I.

Editorial: SAR and QSAR in Environmental Research, 12(1-2), p.129-141, 2001.


Novel NPH (Nonpolar, Polar, H) descriptors for rapid estn. of hydrophobicity, amenable for filtering extremely large virtual combinatorial libraries (VCL) are proposed, based on atom counts; Pat, the sum of polar atoms (sum of O, N, P and S); NPat, the sum of nonpolar atoms (the sum of carbons and halogens minus Pat); SHDA (the sum of H bond donors and acceptors). In combination with mol. wt., the following related parameters are defined; MWPat (the polar mol. wt.); MWNPat (the nonpolar mol. wt.); and MWSHDA (the H bonding mol. wt.). The NPH descriptors provide moderate-to-good predictive PLS models when external prediction is evaluated against measured log P values (q2 pred > 0.5, n = 7954) or against calcd. log P values (q2 pred > 0.6, n = 18991). Related to hydrophobicity, the NPH descriptors are intended for fast analyses of extremely large VCLs (106 – 1012 compds.), even before the enumeration of reactants into products occurs.

Cuvinte cheie: Combinatorial library, Correlation analysis, Hydrophobicity, Linear free energy relationship, Molecular weight