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| About Paul Hawkins (OpenEye Scientific Software) |
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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 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 somewhat newer New Mexico. Joining OpenEye as their first applications scientist has proven to be consistently amusing in spite (or perhaps because of) the presence in the Santa Fe office of the well-known "Disagreeable Duo", Anthony Nicholls and Roger Sayle.
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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Further Adventures in Shape Space
Hawkins, P., Skillman, A. G. & Nicholls, A., OpenEye Scientific Software, Santa Fe, NM 87508 USA
It has long been an article of faith in ligand-based virtual screening that the bioactive conformation of a molecule is privileged. The assumption is that superior performance in 3D searching (pharmacophores, shape similarity) should be obtained when using the bioactive conformation of a query. A parallel assumption has been that extensive sampling of the conformational space of database molecules is necessary to obtain optimal performance for 3D ligand-based screening. Both of these assumptions will be critically assessed for ligand-based virtual screening carried out in shape space.
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