Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods

BMC Bioinformatics

Volumn 11, Issue , 2010, Pages

  Bai, Fang ^a   Liu, Xiaofeng ^b   Li, Jiabo ^d   Zhang, Haoyun ^b   Jiang, Hualiang ^b,c   Wang, Xicheng ^a   Li, Honglin ^b  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^d ACCELRYS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOACTIVE CONFORMATION; COMPARATIVE ANALYSIS; CONFORMATIONAL ENERGIES; CONFORMATIONAL ENSEMBLE; CONFORMATIONAL SAMPLINGS; DRUG DISCOVERY RESEARCHES; FORCE FIELD BASED METHODS; MULTI-OBJECTIVE EVOLUTION ALGORITHMS;

EVOLUTIONARY ALGORITHMS; MOLECULES;

CONFORMATIONS;

LIGAND;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; DRUG DEVELOPMENT;

ALGORITHMS; COMPUTER SIMULATION; DRUG DISCOVERY; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 78049408261     PISSN: None     EISSN: 14712105     Source Type: Journal    
DOI: 10.1186/1471-2105-11-545     Document Type: Article

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