In-silico screening using flexible ligand binding pockets: A molecular dynamics-based approach

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 4, 2005, Pages 213-228

  Sivanesan, Dakshanamurthy ^a   Rajnarayanan, Rajendram V ^a   Doherty, Jason ^a,b   Pattabiraman, Nagarajan ^a  

^a GEORGETOWN UNIVERSITY   (United States)

^b WASHINGTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

Docking; Endocrine disrupting chemicals; Estrogen receptor; In silico screening; Molecular dynamics; Receptor conformation; Receptor flexibility

Indexed keywords

COMPLEXATION; CONFORMATIONS; CRYSTAL STRUCTURE; ENDOCRINE DISRUPTERS; LIGANDS;

BINDING POCKETS; DOCKING; ENDOCRINE DISRUPTING CHEMICALS; ESTROGEN RECEPTOR; FLEXIBLE LIGANDS; IN-SILICO SCREENING; LIGAND BINDING; RECEPTOR CONFORMATION; RECEPTOR FLEXIBILITY; STRUCTURE-BASED;

MOLECULAR DYNAMICS;

DIETHYLSTILBESTROL; ESTROGEN RECEPTOR ALPHA;

ANALYTIC METHOD; ARTICLE; BINDING SITE; CHEMICAL ANALYSIS; COMPUTER MODEL; COMPUTER PROGRAM; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG RESEARCH; HIGH THROUGHPUT SCREENING; LIGAND BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SCREENING TEST; STRUCTURE ANALYSIS;

EID: 25844478436     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-4788-9     Document Type: Article

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