Structure-based combinatorial library design: methodologies and applications.
Rational design of small focused libraries that are biased toward specific therapeutic targets is currently at the forefront of combinatorial library design. Various structure-based design strategies can be implemented in focused library design when the 3D structure of the target is available through X-ray or NMR determination. This review discusses the major methods and programs specifically developed for the purpose of designing combinatorial libraries under the constraint of the binding site of a biological target, with emphasis on their advantages and disadvantages. Examples of the successful application of these methodologies are highlighted, demonstrating their performances within the practical drug discovery process.
Beavers
Mary Pat
MP
Computer Assisted Drug Discovery, R.W. Johnson Pharmaceutical Research Institute, Raritan, NJ 08869, USA.
Chen
Xin
X
D001665:Binding Sites; D002626:Chemistry, Pharmaceutical; D020650:Combinatorial Chemistry Techniques; D015195:Drug Design; D019151:Peptide Library; D011480:Protease Inhibitors / Q000737:chemistry; D012984:Software; D013329:Structure-Activity Relationship
D019151:Peptide Library; D011480:Protease Inhibitors