Combinatorial informatics in the post-genomics ERA.
The multitude of potential drug targets emerging from genome sequencing demands new approaches to drug discovery. A chemogenomics strategy, which involves the generation of small-molecule compounds that can be used both as tools to probe biological mechanisms and as leads for drug-property optimization, provides a highly parallel, industrialized solution. Key to the success of this strategy is an integrated suite of chemi-informatics applications that can allow the rapid and directed optimization of chemical compounds with drug-like properties using 'just-in-time' combinatorial chemical synthesis. An effective embodiment of this process requires new computational and data-mining tools that cover all aspects of library generation, compound selection and experimental design, and work effectively on a massive scale.
Agrafiotis
Dimitris K
DK
3-Dimensional Pharmaceuticals, Inc., 665 Stockton Drive, Exton, Pennsylvania 19341, USA. agrafiotis@3dp.com
Lobanov
Victor S
VS
Salemme
F Raymond
FR
D020650:Combinatorial Chemistry Techniques; D023281:Genomics; D012107:Research Design