Thermodynamic Rules to Achieve High Binding Affinity and Selectivity

Date: Tuesday, January 29, 2013
Time: 11:00 AM - 12:00 PM EST (GMT-5:00).

High affinity and selectivity are two essential properties of drug molecules. An efficient approach requires accurate prediction of the contributions of interactions to the enthalpy and entropy of binding. Selectivity has been difficult to achieve. There are essentially two ways of improving selectivity during lead optimization:

1) introducing chemical modifications that improve affinity towards the target to a higher extent than to off target molecules

2) introducing chemical modifications that actually lower affinity towards off target molecules.

Maximal selectivity is achieved when both conditions apply simultaneously. Optimization of enthalpic driving forces is required for extremely high affinity and selectivity and maximizes the influence of binding forces other than hydrophobicity.

Prof. Ernesto Freire, Johns Hopkins University
ERNESTO FREIRE is the Henry Walters Professor at the Johns Hopkins University where he is a member of the Department of Biology and Biophysics and holds a joint appointment in the Department of Biophysics and Biophysical Chemistry at the Johns Hopkins Medical School. Prof. Freire is a member of the Steering Committee of the Johns Hopkins Malaria Research Institute and Scientific Director of the Institute of Biocomputation, at the University of Zaragoza, Spain.

Prof. Freire conducts research on drug design against HIV infection and other viral diseases, new antimalarials, anti-inflammatories and inhibitors of protein/protein interactions. He has pioneered the development of drug design strategies using thermodynamics and microcalorimetric techniques. These strategies are aimed at achieving extremely high affinity, high selectivity and superior resistance profiles. Prof. Freire has authored or co-authored over 230 publications and several patents, serves on the editorial boards of multiple journals, and has received several awards for his contributions. Dr. Freire is an Honor Member of the Spanish Society of Biochemistry and Molecular Biology, and a member of the Academy of Sciences of Latin America.

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