Design of ligand binding to an engineered protein cavity using virtual screening and thermal up-shift evaluation

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 6, 2005, Pages 421-443

  Machicado, Claudia ^a   López Llano, Jon ^a   Cuesta López, Santiago ^a   Bueno, Marta ^a   Sancho, Javier ^a  

^a UNIVERSITY OF ZARAGOZA   (Spain)

Author keywords

Flavodoxin; Flexible docking; Ligand binding; Protein cavity; Protein stability; Reverse docking; Virtual screening

Indexed keywords

BINDING ENERGY; BINDING SITES; FREE ENERGY; LIGANDS; PROTEINS;

FLAVODOXIN; FLEXIBLE DOCKING; LIGAND BINDING; LIGAND-BINDING SITES; PROTEIN CAVITY; PROTEIN STABILITY; REVERSE DOCKING; SCREENING METHODS; THERMAL; VIRTUAL SCREENING;

BINDERS;

AZULENE; BENZENE; BENZENE DERIVATIVE; BENZOFURAN DERIVATIVE; BENZYL ALCOHOL; BENZYLAMINE; BUTANOL; CHOLINE; CYCLOHEXANE; ETHYLBENZENE; FLAVODOXIN; FURAN; HEPTANE DERIVATIVE; INDENE DERIVATIVE; INDOLE; LIGAND; LYSOZYME; METHANOL; NAPHTHALENE; OCTANOL; ORTHO XYLENE; PARA CRESOL; PARA XYLENE; PROPANOL; PROTEIN; PYRIDINE; STYRENE; TOLUENE; TOLUENE DERIVATIVE;

ANABAENA; ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; BINDING SITE; COMPLEX FORMATION; COMPUTER AIDED DESIGN; CONTROLLED STUDY; LIGAND BINDING; NONHUMAN; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; PROCESS OPTIMIZATION; PROTEIN ENGINEERING; PROTEIN STABILITY; PROTEIN STRUCTURE; SCREENING; SPECTROSCOPY; TITRIMETRY;

EID: 27744497190     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-7969-7     Document Type: Article

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