Contemporary issues in docking and scoring, implication on G protein coupled receptor drug discovery

Speaker:
Yael Marantz
Predix Pharmaceuticals Ltd. , S.A.P. Building (11th floor), 3 Hayetzira St., Ramat Gan, Israel 52521
Office: (972)-3-612-8590; Fax: (972)-3-612-8528
E-mail: yael@predixpharm.com: www.predixpharm.com

Abstract:
The discovery of novel innovative leads is the key element and starting point for any new drug discovery project. One of the methods employed for the
discovery of new leads is virtual screening. Virtual screening uses molecular docking software as well as other computational tools to quickly reduce
the size of a virtual compounds collection to a limited set of structurally and chemically relevant compounds. These compounds are then evaluated for
their binding affinity in biological assays.

The docking and scoring software used in virtual screening are expected to give an estimate of the binding mode as well as the binding affinity of a
ligand molecule to a receptor in a short timely manner. To speed up the docking process and allow screening of large number of compounds some of the
physical parameters responsible for more accurate estimation of the binding affinity are neglected or approximated. In this seminar I will discuss some
of the obstacles the drug discovery community faces while using these methods for the discovery of new drug entities. I will describe some propriety
methods developed in our company and their use in our drug discovery projects.