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New Computational Methods for Fragment Based Lead Discovery

Recent developments in Fragment Based Drug Design (FBDD) have made it a promising technique for lead discovery over more traditional methods such as high throughput screening (HTS). The smaller size of fragments (molecular weight < 250 Da) allows a smaller sample of library compounds to sample a large chemical space and provide higher hit rates than screening of larger compound libraries.

In this talk, we will present a new, easy to use computational method for fragment based lead discovery. Initial fragments can either be placed using experimental methods or using the Multiple Copy Simultaneous Search (MCSS) method using CHARMm. The fragments are grown using common chemical reactions, ensuring that the generated leads are chemically tractable.

Presented by Tien Luu

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