January 14, 2015
||Bryn Mawr College|
Computer Science Lab, 101 N. Merion Ave., Bryn Mawr, PA, 19010, United States
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Pharmacophore Modeling for Drug Design
The fundamental principles of pharmacophore model development for virtual screening and lead optimization will be described. In particular, methods geared towards elucidating and determining pharmacophores within an active site or in a ligand-only based context will be covered. Methods include pharmacophore searching, manual editing of pharmacophore queries with the interactive editor, and query refinement. The application of pharmacophores as filters in docking, fragment-based design and library enumeration will also be presented.
Scaffold Replacement and Fragment Based Drug Design
The course will focus on fragment-based drug design tools. Combinatorial fragment design and scaffold replacement in the receptor active site will be covered in detail, along with approaches for fragment linking and growing. A method for generating a series of closely related derivatives through medicinal chemistry transformations and the reaction based combinatorial builder will be presented. The use of pharmacophores and 2D/3D descriptors to guide drug design processes will also be discussed.
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