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

Article ID	Journal	Published Year	Pages	File Type
1924963	Archives of Biochemistry and Biophysics	2015	15 Pages	PDF

Keywords

GPCR SBVS REMD Replica-exchange molecular dynamics HTD SAR MRC PMF PDB Site-directed mutagenesis Protein flexibility Molecular dynamics Structure-activity relationships Virtual screening Structure-based virtual screening Ligand docking Homology modeling SDM Potential of mean force Protein Data Bank High-throughput docking Structure-based drug discovery G protein-coupled receptor

Related Topics

Life Sciences Biochemistry, Genetics and Molecular Biology Biochemistry

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

Authors

Francesca Spyrakis, Claudio N. Cavasotto,