Effective handling of induced-fit motion in flexible docking

Proteins: Structure, Function and Genetics

Volumn 63, Issue 4, 2006, Pages 878-891

  Mizutani, Miho Yamada ^a   Takamatsu, Yoshihiro ^a   Ichinose, Tazuko ^a   Nakamura, Kensuke ^a,b   Itai, Akiko ^a  

^a Inst of Medicinal Molecular Design   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

ADAM; Docking accuracy; Docking validation; Foreign docking test; Ligand conformation; Protein movement; Redocking test; Structure optimization; Structure based drug design; Virtual screening

Indexed keywords

1 (5 ISOQUINOLINESULFONYL) 2 METHYLPIPERAZINE; 4 [5 (4 BROMOPHENYL) 3 TRIFLUOROMETHYL 1H PYRAZOL 1 YL]BENZENESULFONAMIDE; 4 HYDROXYTAMOXIFEN; ACICLOVIR; ALDEHYDE REDUCTASE; ARGATROBAN; BENZAMIDINE; CYCLOOXYGENASE 2; DIETHYLSTILBESTROL; ESTRADIOL; ESTROGEN RECEPTOR ALPHA; FLURBIPROFEN; GANCICLOVIR; IDOXURIDINE; INDOMETACIN; LIGAND; METHOTREXATE; N (2 METHYLAMINOETHYL) 5 ISOQUINOLINESULFONAMIDE; N [2 (4 BROMOCINNAMYLAMINO)ETHYL] 5 ISOQUINOLINESULFONAMIDE; OXYGENASE; PHOSPHORYLASE; PROTEIN P21; RALOXIFENE; RIBONUCLEASE T1; SORBINIL; THROMBIN; THYMIDINE; THYMIDINE KINASE; TOLRESTAT; UNINDEXED DRUG;

ARTICLE; COMBINATORIAL CHEMISTRY; DRUG PROTEIN BINDING; MOLECULAR MODEL; MOTION; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; PROTEIN TARGETING; TECHNIQUE; VALIDATION PROCESS;

LIGANDS; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOVEMENT; PLIABILITY; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; PROTEINS; SOFTWARE;

EID: 33646765220     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.20931     Document Type: Article

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