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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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Virtual Screening using Ligand-based Methods
Paul Hawkins, OpenEye
The workshop will cover virtual screening using ligand-based methods, focusing on two aspects:
1) Conformer generation, using OMEGA
2) Shape-based similarity, using ROCS
Shape-based similarity searching using ROCS has been shown to be highly successful in a number of virtual screening applications (1). During the workshop we will cover the theoretical basis for shape similarity and its implementation in ROCS as well as query selection, database preparation and analysis of the results. The workshop participants will then be able to understand the domain of applicability for ROCS and apply the solutions they learn to their own work.
Virtual screening is a common task in computational chemistry and there are many tools available to perform this task. Consequently the computational chemist is often called upon to identify the best tools for use in virtual screening against a particular target or target class. Some approaches to this problem will be discussed and common problems with performing such comparisons will be illustrated. (2)
1. Hawkins, P.C.D., Skillman, A.G. and Nicholls, A., J. Med. Chem., 2007, 50, 74; Sheridan, R. et al. J. Comput-Aided Mol. Des., 2008, 22, 257.
2. Hawkins, P.C.D., Warren, G.L., Skillman, A.G. and Nicholls A., J. Comput.-Aided Mol. Des. 2008, 22, 179.
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