ClogPalk: A method for predicting alkane/water partition coefficient

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 5, 2013, Pages 389-402

  Kenny, Peter W ^a   Montanari, Carlos A ^a   Prokopczyk, Igor M ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Alkane water; Ligand efficiency; Lipophilicity; logP; Molecular surface area; Partition coefficient; SMARTS; Solvation

Indexed keywords

FORECASTING; HYDROGEN BONDS; MOLECULES;

ALKANE/WATER; ALKANE/WATER PARTITION COEFFICIENTS; LIGAND EFFICIENCY; LIPOPHILICITY; LOGP; MOLECULAR SURFACE AREA; PARAMETERIZED; PARTITION COEFFICIENT; SATURATED HYDROCARBONS; SMARTS;

PARAFFINS;

ACETYLSALICYLIC ACID; ALCOHOL; ALDEHYDE; ALDOSTERONE; ALKANE; ALPRENOLOL; AMINE; AMINOPHENAZONE; ASTEMIZOLE; BROMINE; CARBOXYLIC ACID; CHLORINE; DISULFIDE; ESTER; ETHER; FLUORINE; GLYCERYL TRINITRATE; GUANIDINE; IMIDAZOLE; IODINE; KETONE; LIGAND; NITRILE; SULFONAMIDE; SULFONE DERIVATIVE; SULFOXIDE; THIOUREA; UNINDEXED DRUG; UREA; WATER;

ARTICLE; CHEMICAL BINDING; CHEMICAL STRUCTURE; CONFORMATION; HYDROGEN BOND; LIPOPHILICITY; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; PARTITION COEFFICIENT; PREDICTION; PRIORITY JOURNAL; REPRODUCIBILITY; SOLVATION; STATISTICAL MODEL; STRUCTURE ANALYSIS; VALIDATION STUDY;

EID: 84879285229     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9655-5     Document Type: Article

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