New PDF release: 18th European Symposium on Quantitative Structure – Activity

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References 1. , Groom CR. The druggable genome. Nat Rev Drug Discov. 2002, 1, 727-30. 2. , Hopkins A. Navigating chemical space for biology and medicine. Nature, 2004, 432, 855-861. 3. Bleicher K. , Bohm H. , Muller, K. & Alanine, A. I. Hit and lead generation: beyond high-throughput screening. Nat. Rev. Drug. , 2003, 2, 369-78. 4. Bajorath J. Integration of virtual and high-throughput screening. Nat. Rev. Drug. , 2002, 1, 882-94. 5. Shoichet B. K. Virtual screening of chemical libraries. Nature, 2004, 432, 862-5.

In particular, the development of ligand-based approaches to target profiling has benefited enormously from the construction of publicly available annotated chemical libraries that incorporate pharmacological data from bibliographical sources into traditional chemical repositories. Some of the most visible results obtained with these methods have been the identification of new targets for old drugs [1,2], opening an avenue for anticipating drug side-effects but also for drug repurposing. In the near future, these methods should have also a big impact in chemical biology, and the first application to probing an entire protein family was recently reported [3].

2] A. G. D. Jones, D. A. Cosgrove, P. W. Kenny, L. Ruston, P. MacFaul, J. M. Colclough, B. Law, J. Med. Chem. 2006, 49, 6672. 58 18th European Symposium on Quantitative Structure-Activity Relationships ORAL PRESENTATION 6 BIOPHYSICS-BASED LIBRARY DESIGN: DISCOVERY OF “NON-ACID” INHIBITORS OF S1 DHFR Veer Shanmugasundaram*, Kris Borzilleri, Jeanne Chang, Boris Chrunyk, Mark Flanagan, Seungil Han, Melissa Harris, Brian Lacey, Richard Miller, Parag Sahasrabudhe, Ron Sarver, Holly Soutter, Jane Withka Antibacterials Chemistry/Discovery Technologies, Pfizer PharmaTherapeutics Research & Development, Groton, CT - 06333, USA Methicillin-resistant Staphylococcus aureus (MRSA), the causative agent of many serious nosocomial and community acquired infections, and other gram-positive organisms can show resistance to trimethoprim (TMP) through mutation of the chromosomal gene or acquisition of an alternative DHFR termed "S1 DHFR" To develop new therapies for health threats such as MRSA, it is important to understand the molecular basis of TMP resistance and use that knowledge to design and develop novel inhibitors that are effective against S1 DHFR.

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