Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description

Archives of Biochemistry and Biophysics

Volumn 583, Issue , 2015, Pages 105-119

  Spyrakis, Francesca ^a   Cavasotto, Claudio N ^b  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b Instituto de Investigación en Biomedicina de Buenos Aires   (Argentina)

Author keywords

Active site water molecules; Homology modeling; Ligand docking; Protein flexibility; Structure based drug discovery; Virtual screening

Indexed keywords

WATER; CELL SURFACE RECEPTOR;

ACTIVE SITE WATER MOLECULE; BINDING SITE; COMPUTER MODEL; COMPUTER PROGRAM; COMPUTER SIMULATION; DRUG DEVELOPMENT; HOMOLOGY MODELING; INVESTIGATIVE PROCEDURES; LIGAND BINDING; MOLECULAR DOCKING; MOLECULE; PRIORITY JOURNAL; PROTEIN FLEXIBILITY; PROTEIN FUNCTION; REVIEW; STRUCTURE BASED VIRTUAL SCREENING; CHEMISTRY; ENZYME ACTIVE SITE; PROTEIN CONFORMATION;

CATALYTIC DOMAIN; COMPUTER SIMULATION; MOLECULAR DOCKING SIMULATION; PROTEIN CONFORMATION; RECEPTORS, CELL SURFACE; WATER;

EID: 84939813976     PISSN: 00039861     EISSN: 10960384     Source Type: Journal    
DOI: 10.1016/j.abb.2015.08.002     Document Type: Review

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