Blind docking of drug-sized compounds to proteins with up to a thousand residues.
Blind docking was introduced for the detection of possible binding sites and modes of peptide ligands by scanning the entire surface of protein targets. In the present study, the method is tested on a group of drug-sized compounds and proteins with up to a thousand amino acid residues. Both proteins from complex structures and ligand-free proteins were used as targets. Robustness, limitations and future perspectives of the method are discussed. It is concluded that blind docking can be used for unbiased mapping of the binding patterns of drug candidates.
Hetényi
Csaba
C
Department of Biochemistry, Eötvös Loránd University, 1/C Pázmány P. sétány, 1117 Budapest, Hungary. csabahete@yahoo.com
van der Spoel
David
D
D001665:Binding Sites; D003198:Computer Simulation; D016503:Drug Delivery Systems; D015195:Drug Design; D008024:Ligands; D008722:Methods; D008958:Models, Molecular; D011485:Protein Binding; D011506:Proteins / Q000378:metabolism
D008024:Ligands; D011506:Proteins