Boltzmann-enhanced flexible atom-pair kernel with dynamic dimension reduction

Molecular Informatics

Volumn 30, Issue 4, 2011, Pages 307-315

  Jahn, Andreas ^a   Hinselmann, Georg ^a   Rosenbaum, Lars ^a   Fechner, Nikolas ^a,b   Zell, Andreas ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

^b ELI LILLY AND COMPANY   (United States)

Author keywords

4D QSAR; Boltzmann distribution; Gaussian mixture model; Machine learning; Molecular similarity

Indexed keywords

BOLTZMANN EQUATION; COMPUTATIONAL CHEMISTRY; LEARNING SYSTEMS;

4D-QSAR; BOLTZMANN; BOLTZMANN DISTRIBUTION; DYNAMICS DIMENSION REDUCTIONS; GAUSSIAN MIXTURE MODEL; MACHINE-LEARNING; MOLECULAR SIMILARITY;

GAUSSIAN DISTRIBUTION;

CATECHOL METHYLTRANSFERASE INHIBITOR; CYCLOOXYGENASE 2 INHIBITOR; DIHYDROFOLATE REDUCTASE INHIBITOR; DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; ECDYSONE RECEPTOR; ENDOTHELIN RECEPTOR ANTAGONIST; PROSTAGLANDIN F2 ALPHA; RNA DIRECTED DNA POLYMERASE; THERMOLYSIN;

ARTICLE; ATOMIC PARTICLE; CHEMICAL MODIFICATION; CHEMICAL STRUCTURE; COMPARATIVE STUDY; FOUR DIMENSION FLEXIBLE ATOM PAIR KERNEL; INTERMETHOD COMPARISON; KERNEL METHOD; MOLECULAR MODEL; MOLECULE; PRIORITY JOURNAL; QUALITY CONTROL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 79958844469     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201000120     Document Type: Article

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