Aceasta conferinta anuala, organizata de Cambridge Healthtech Institute, are loc la San Diego pe 11-12 februarie 2002. Vezi http://www.healthtech.com/2002/mld/index.htm pentru detalii.
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9:20 Increasing Pharmacokinetics Awareness in Early Drug Discovery
Dr. Tudor I. Oprea, Associate Director, EST Lead Informatics and Medicinal Chemistry, AstraZeneca R&D
The Lipinski „Rule of 5” was derived for drugs, not leads. An analysis of over 100 lead:drug pairs indicates that lower molecular weight and lower lipophilicity are advisable in leadlike library design. VolSurf, designed for modeling pharmacokinetic properties (e.g., passive permeability and solubility), is effective in estimating binding affinity (i.e., as a receptor-based scoring function). In combination with ChemGPS, our own method to estimate molecular similarity, VolSurf can be used to rapidly rule out compounds outside the targeted range for permeability and solubility. Traditionally, binding affinity is usually screened for, and optimized, first-while pharmacokinetic properties are left for a later stage. The paradigm shift we are witnessing is simultaneous optimization of both affinity and pharmacokinetic properties in the early stages of drug discovery.