Prediction of binding affinities of thrombin and trypsin inhibitors by chemometric modeling

Journal of Chemometrics

Volumn 21, Issue 7-9, 2007, Pages 346-356

  Zuperl S ^a   Mlinsek, G ^a,b   Solmajer, T ^a,c   Zupan, J ^a   Novic M ^a  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^b UNIVERSITY MEDICAL CENTRE LJUBLJANA   (Slovenia)

^c Lek dd   (Slovenia)

Author keywords

Artificial neural network; Binding affinity pKi; Molecular electrostatic potential (MEP); Molecular structure descriptors; Predictive models; Reduction of variables; Thrombin; Trypsin

Indexed keywords

BINDING ENERGY; COMPLEX NETWORKS; DISEASES; ELECTROSTATICS; ENZYMES; GENETIC ALGORITHMS; NEURAL NETWORKS;

% REDUCTIONS; BINDING AFFINITIES; BINDING AFFINITY PKI; DESCRIPTORS; MOLECULAR ELECTROSTATIC POTENTIAL; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR STRUCTURE DESCRIPTOR; PREDICTIVE MODELS; REDUCTION OF VARIABLE; THROMBIN; TRYPSIN;

FORECASTING;

EID: 35648999134     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.1046     Document Type: Article

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