HOME- Bryn Mawr Conference
- Workshops & Training
- 2010 Oxford (Discovery)
- 2010 Oxford (ADMET)
- 2009 Oxford (Discovery)
- Blanchard, H
- Bryant, S
- Coveney, P
- Hardy, B
- Hawkins, P
- Klamt, A
- Knapp, S
- Kranz, M
- Liebeshuetz, J
- Oledzki, P
- Pirok, G
- Wolber, G
- Zamora, I
- Bursary Award
- 2009 Oxford (ADMET)
- 2008 Oxford
- 2006 Oxford
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Paul Hawkins was born in London, was brought up in various parts of the Midlands, went to university in Southampton and did his Ph.D. at "the home of golf", St. Andrews. After a peripatetic career as a post-doc in the U.S. and Australia he settled, against his better judgement, in New England (Boston) to work in biotech as a medicinal chemist. In this capacity he was involved in a variety of project areas, making a wide range of compounds that successfully poisoned a large number of otherwise completely blameless organisms, but fortunately never himself.
After a number of years at the bench he decided it was time for a change and became an applications scientist for Tripos, covering the New England area. In this capacity he became somewhat familiar with the wonder that is SYBYL. Being an applications scientist proved to be so entertaining that he decided to take the plunge and accept an offer he could not refuse from OpenEye, and left New England for the rather newer New Mexico. Joining OpenEye as their first applications scientist has proven to be consistently amusing in spite of the company’s constant demands that he do something that his boss terms “work”.
In his "spare" time Paul enjoys skiing, opera, cycling and sublimating his homicidal urges by playing first-person shooter games on his Xbox.
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Shape-based Virtual Screening: How much information is enough?
Paul Hawkins (OpenEye)
In this session of the course the student will perform shape-based virtual screening using the OpenEye tools OMEGA (for conformation generation) and ROCS (for shape comparison). The student will be introduced to various metrics of success in virtual screening and their strengths and weaknesses. Once a suitable prospective metric of success has been identified experiments will be conducted to examine the effect of conformer sampling of the database on success in virtual screening.
There are a number of questions commonly confronting the user of 3D ligand-based design tools:
1) Which ligand(s) to choose in constructing a query?
2) Which conformation(s) of the query molecule(s) should be used?
3) How to determine which of a variety of alternate queries offers the best chance of success in a prospective experiment?
In the second part of this section the student will utilize the ROCS query editor (RQE) to generate a number of different hypotheses for virtual screening based on utilizing information from a number of different active molecules. These hypotheses will be compared to determine which one offers the best chance of prospective success. This workflow will be applied to a test case and the student will be able to apply the same strategy to their own problems.
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