Structure-based development of target-specific compound libraries.
The success or failure of a small-molecule drug discovery project ultimately lies in the choice of the scaffolds to be screened -- chosen from among the many millions of available compounds. Therefore, the methods used to design compound screening libraries are key for the development of new drugs that target a wide range of diseases. Currently, there is a trend towards the construction of receptor-structure-based focused libraries. Recent advances in high-throughput computational docking, NMR and crystallography have facilitated the development of these libraries. A structure-based target-specific library can save time and money by reducing the number of compounds to be experimentally tested, also improving the drug discovery success rate by identifying more-potent and specific binders.
Orry
Andrew J W
AJ
Molsoft, 3366 N. Torrey Pines Ct Ste. 300, La Jolla, CA 92037, USA.
Abagyan
Ruben A
RA
Cavasotto
Claudio N
CN
D001665:Binding Sites; D019295:Computational Biology; D018360:Crystallography, X-Ray; D030562:Databases, Protein; D015195:Drug Design; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry*; D011956:Receptors, Cell Surface / Q000737:chemistry; D013329:Structure-Activity Relationship
D008024:Ligands; D011506:Proteins; D011956:Receptors, Cell Surface