Tuesday April 22, 6:30 - 8:30pm
SC7 Pharmacophore Discovery and Modeling using Extended Hückel Theory*
Instructor: Chris Williams, Ph.D., Principal Scientist, Chemical Computing Group
Pharmacophore models play an essential role in drug discovery. Generating pharmacophore models which encode accurate molecular recognition features are highly dependent on properly defined annotations. The workshop will cover an introduction to pharmacophore schemes and their application in building pharmacophore models/queries in generating and using 3D information to search for novel active compounds in both structure based and ligand based scenarios. The workshop will also describe the advantages of using Extended Hückel Theory (EHT), a semi-empirical method, for generating more developed pharmacopore models which take into account electron donating and withdrawing effects for a given chemical structure. The application of the EHT based pharmacophore approach will be further described and discussed through a number of kinase based case studies.
Topics to be covered:
- Building pharmacophore models/queries
- Generating and using 3D information to search for novel active compounds
- Advantages of using Extended Hückel Theory (EHT)
- Kinase based case studies
Dr. Chris Williams has been a Principal Scientist at Chemical Computing group since 2002. He started at CCG in 1998 as an application scientist. Before that, Dr. Williams researched and taught chemistry at various colleges. Dr. Williams was originally trained as a chemical engineer and worked in the manufacturing of industrial explosives before embarking on graduate studies in chemistry at McGill University under Dr. Tony Whitehead where he received his Ph.D. in 1996.
*Separate registration is required