First-Principles Molecular Structure Search with a Genetic Algorithm

Journal of Chemical Information and Modeling

Volumn 55, Issue 11, 2015, Pages 2338-2348

  Supady, Adriana ^a   Blum, Volker ^a,b   Baldauf, Carsten ^a  

^a FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^b USA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CHEMISTRY; GENETIC ALGORITHMS; GLOBAL OPTIMIZATION; MOLECULES;

ENERGY CONFORMERS; FIRST PRINCIPLES; FIRST PRINCIPLES METHOD; LOCAL OPTIMIZATIONS; LOW ENERGY SEGMENTS; SEARCH STRATEGIES; SIMILAR SOLUTION; SYSTEMATIC SEARCHES;

SEARCH ENGINES;

DIPEPTIDE; LIGAND; MYCOPHENOLIC ACID;

ALGORITHM; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG DESIGN; DRUG DEVELOPMENT; THERMODYNAMICS;

ALGORITHMS; DIPEPTIDES; DRUG DESIGN; DRUG DISCOVERY; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MYCOPHENOLIC ACID; THERMODYNAMICS;

EID: 84947996816     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00243     Document Type: Article

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