pKa prediction from "quantum chemical topology" descriptors

Journal of Chemical Information and Modeling

Volumn 49, Issue 8, 2009, Pages 1914-1924

  Popelier, P L A ^a   Harding, A P ^b   Wedge, D C ^b  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b University of Manchester ^*

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLIC ACIDS; DRUG PRODUCTS; FORECASTING; RADIAL BASIS FUNCTION NETWORKS; SUPPORT VECTOR MACHINES; TOPOLOGY;

10-FOLD CROSS-VALIDATION; DRUG DEVELOPMENT; LEAVE ONE OUT METHODS; PARTIAL LEAST SQUARE (PLS); PHARMACEUTICAL INDUSTRY; QUANTUM CHEMICAL TOPOLOGY; QUANTUM TOPOLOGICAL MOLECULAR SIMILARITIES; RADIAL BASIS FUNCTION NEURAL NETWORKS;

QUANTUM CHEMISTRY;

CARBOXYLIC ACID; PROTON;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; PH; REGRESSION ANALYSIS;

CARBOXYLIC ACIDS; COMPUTER SIMULATION; HYDROGEN-ION CONCENTRATION; LEAST-SQUARES ANALYSIS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROTONS; SOFTWARE;

EID: 69549086566     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900172h     Document Type: Article

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