PENG: A neural gas-based approach for pharmacophore elucidation. Method design, validation, and virtual screening for novel ligands of LTA4H

Journal of Chemical Information and Modeling

Volumn 55, Issue 2, 2015, Pages 284-293

  Moser, Daniel ^a,b   Wittmann, Sandra K ^a   Kramer, Jan ^a   Blöcher, René ^a   Achenbach, Janosch ^a,c   Pogoryelov, Denys ^a   Proschak, Ewgenij ^a,b  

^a GOETHE UNIVERSITY   (Germany)

^b GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^c BASF SE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; HYDROLASES; LIGANDS; PHARMACODYNAMICS;

AMINO PEPTIDASE; EPOXIDE HYDROLASES; GROWING NEURAL GAS; PHARMACOPHORES; PHYSICOCHEMICAL FEATURES; RELEVANT FEATURES; VIRTUAL SCREENING; ZINC METALLOPROTEASE;

X RAY CRYSTALLOGRAPHY;

AMINOPEPTIDASE; ENZYME INHIBITOR; EPOXIDE HYDROLASE; LEUKOTRIENE A4 HYDROLASE; LIGAND; PROTEIN BINDING;

ALGORITHM; ANTAGONISTS AND INHIBITORS; ARTIFICIAL NEURAL NETWORK; BENCHMARKING; CHEMICAL STRUCTURE; CHEMISTRY; HIGH THROUGHPUT SCREENING; HUMAN; PROCEDURES; PROSPECTIVE STUDY; REPRODUCIBILITY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; AMINOPEPTIDASES; BENCHMARKING; CRYSTALLOGRAPHY, X-RAY; ENZYME INHIBITORS; EPOXIDE HYDROLASES; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; MODELS, MOLECULAR; NEURAL NETWORKS (COMPUTER); PROSPECTIVE STUDIES; PROTEIN BINDING; REPRODUCIBILITY OF RESULTS; THERMODYNAMICS;

EID: 84923321474     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500618u     Document Type: Article

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