By Gregorio Millán Barbany
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1977) Three-dimensional pharmacophoric pattern searching. Prog Mol Subcell Biol 5, 117–143. 10. Hajduk, P. , Fesik, S. W. (2000) Privileged molecules for protein binding identified from NMR-based screening. J Med Chem 43, 3443–3447. 11. Fodor, S. P. , Read, J. , Pirrung, M. , Lu, A. , Solas, D. (1991) Light-directed, spatially addressable parallel chemical synthesis. Science 251, 767–773. 12. , Houghten, R. (1993) The use of positional scanning synthetic peptide combinatorial libraries for the rapid determination of opioid receptor ligands.
Smith and coworkers applied HTC techniques in an attempt to improve 22 Dolle Dual approach to library design O O H N H N S O Raf kinase lead IC50 = 17000 nM, raf kinase IC50 = 290 nM, p38 kinase sequential optimization strategy combinatorial optimization strategy Part 1 Y O NH2 + R-Ph-NCO X H N Y X screening Z H N O H N Y O H N W Z X O R N X Z Y R N R O S O ca. 1000 member library IC50 = 1700 nM screening Part 2 N NH2 Y Z H N O + 4-Me-Ph-NCO X H N H N O O IC50 > 25,000 nM O advanced lead IC50 = 54 nM, raf kinase IC50 = 360 nM, p38 MAP kinase screening N H N O F3C Cl H N H N O N H N O BAY 43-9006: clinical candidate IC50 = 12 nM O Fig.
For complex applications of library though, design tools are indispensable for obtaining optimal results. Majority of the design tools used for library design fall into a field called chemoinformatics, a discipline that studies the transformation of data into information and information into knowledge for better decision making (1). Actually, the recent explosive development in chemoinformatics has mainly been stimulated by the ever-increasing applications of chemical library technologies in pharmaceutical industry.
Aerothermochemistry by Gregorio Millán Barbany