Machine Learning Estimates of Natural Product Conformational Energies

PLoS Computational Biology

Volumn 10, Issue 1, 2014, Pages

  Rupp, Matthias ^a,c   Bauer, Matthias R ^b   Wilcken, Rainer ^b,d   Lange, Andreas ^b   Reutlinger, Michael ^a   Boeckler, Frank M ^b   Schneider, Gisbert ^a  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF TÜBINGEN   (Germany)

^c UNIVERSITY OF BASEL   (Switzerland)

^d MEDICAL RESEARCH COUNCIL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ARTIFICIAL INTELLIGENCE; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ECONOMIC AND SOCIAL EFFECTS; LEARNING SYSTEMS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

COMPLEX MOLECULES; CONFORMATIONAL ENERGIES; DYNAMICS SIMULATION; ENERGY; MACHINE-LEARNING; NATURAL PRODUCTS; POTENT INHIBITOR; POTENTIAL-ENERGY SURFACES; SMALLEST SYSTEMS; SPEED UP;

CONFORMATIONS;

ARCHAZOLID A; NATURAL PRODUCT; UNCLASSIFIED DRUG;

ACCURACY; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFORMATIONAL TRANSITION; ENERGY; FEASIBILITY STUDY; MACHINE LEARNING; MOLECULAR DYNAMICS; PREDICTION; PRINCIPAL COMPONENT ANALYSIS; QUANTUM MECHANICS; VALIDATION STUDY;

ADENOSINE TRIPHOSPHATASES; ALGORITHMS; ARTIFICIAL INTELLIGENCE; CHEMISTRY, PHARMACEUTICAL; COMPUTATIONAL BIOLOGY; ENZYME INHIBITORS; MACROLIDES; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; MYXOCOCCALES; NORMAL DISTRIBUTION; PRINCIPAL COMPONENT ANALYSIS; PROTEIN CONFORMATION; SOFTWARE; STOCHASTIC PROCESSES; THIAZOLES;

EID: 84896695700     PISSN: 1553734X     EISSN: 15537358     Source Type: Journal    
DOI: 10.1371/journal.pcbi.1003400     Document Type: Article

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