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[Blog]
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[News]
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Can we trust docking results?
Sept 2010 IBM Systems and Technology Group releases a white paper with eHiTS and Cell
Oct 2008
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 243rd ACS
Mar 25-29, 2012
San Diego, CA
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to be held in Salt Lake City, UT, Mar 22 - 26, 2009
Presentation in CINF 073
Scoring synthetic feasibility: A very different problem
A. Peter Johnson
School of Chemistry, University of Leeds, Leeds, LS2 9JT, United Kingdom
Abstract:
A huge amount of effort has gone into the problem of predicting the
binding affinity of given poses of hypothetical ligands docked to
protein binding sites. However, if these hypothetical ligands have been
produced by de novo design, an equally important consideration is
whether they are synthetically accessible. Over the past decade, we
have attempted to address this problem in a variety of ways. The CAESA
program combines an empirical approach to molecular complexity with a
relatively rapid retrosynthetic analysis to find starting materials,
the hypothesis being that complexity contained within readily available
starting materials is apparent rather than true complexity. An
alternative approach, incorporated into the SPROUT program, analyses
structural complexity by comparing substitution patterns of ligand
structures with those found in known drugs and databases of
commercially available starting materials. The relative merits of these approaches will be discussed.
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Full Presentation
Back to the other SimBioSys related
Spring ACS, 2009 presentations: [1], [2], [3], [4], [5], [6]. [7] Back to the SimBioSys:
All Presentations or Upcoming Events
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