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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
see >> more
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to be held in Boston, MA, Aug 22 - 26, 2010
Presentation in COMP 25
SESSION: Drug Discovery (08:30 AM - 11:45 AM)
Sunday, August 22, 2010 09:30 AM
How eHiTS solves the docking and scoring problems
Zsolt Zsoldos , Orr Ravitz
SimBioSys Inc., 135 Queen's Plate Dr, Unit 520, Toronto, ON M9W 6V1,
Canada
Abstract:
Ten lessons learned during ten years of eHiTS docking and scoring development:
- It is not sufficient to sample a few dozen low energy conformers
- The search space is vast: brute force systematic or blind random searches fail
- Need to hit all the good interactions while avoiding bad ones, BUT it is not always clear what is good
- Location, location, location: buried versus exposed surfaces, pocket depth
- A weak interaction is better than none: Pi-cation, C-H...O and others
- Not all H-bonds are created equal: the use of functional group knowledge base
- The importance of protonation states, induced changes upon binding
- Beware of data errors: curation of PDB structures, binding data inconsistencies
- Diversify the 3 aspects of scoring: pose ranking, enrichment and binding energy estimation
- Different protein families need different weighting schemes
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Full Presentation
Back to:
Fall ACS, 2010 presentations:
[1], [2], [3], [4], [5]
Back to the SimBioSys:
All Past Presentations or Upcoming Events
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