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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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| Workshop, 09.00-15.30, 4 July 2006, Chemistry Research Laboratory, Oxford University |
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Applications of Filtering and Similarity in Virtual Screening
Workshop Instructor: Paul Hawkins, OpenEye Scientific Software
This workshop will begin by outlining a typical work-flow in virtual screening and showing how OpenEye tools can be used in this work-flow. During this part you will learn about database filtering and conformer generation on datasets from recent virtual screening publications and how to deal with problems with these sorts of compound sets.
Subsequently you will investigate virtual screening using shape-based similarity, on targets for which no structural information is available, such as GPCRs and on targets that have been used in recent structure-based virtual screening publications. You will learn that shape-based virtual screening can free you from the tyranny of the availability of experimental structures.
Finally you will learn about electrostatic similarity as a complement to shape similarity, and investigate electrostatic similarity as a tool for ranking possible hits against a target of interest.
Summary: You will learn about filtering for ADMET, conformer generation, shape similarity, chemistry similarity and electrostatic similarity.
Participants will also take home: A 128 Mb memory stick with a full suite of OpenEye software for Windows and Linux operating systems, and a license good for a period of 30 days from the end of the meeting.
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