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Can we trust docking results?
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243rd ACS
Mar 25-29, 2012
San Diego, CA
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Presentation at the:  Fall 2010 ACS National Meeting & Exposition


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:
  1. It is not sufficient to sample a few dozen low energy conformers
  2. The search space is vast: brute force systematic or blind random searches fail
  3. Need to hit all the good interactions while avoiding bad ones, BUT it is not always clear what is good
  4. Location, location, location: buried versus exposed surfaces, pocket depth
  5. A weak interaction is better than none: Pi-cation, C-H...O and others
  6. Not all H-bonds are created equal: the use of functional group knowledge base
  7. The importance of protonation states, induced changes upon binding
  8. Beware of data errors: curation of PDB structures, binding data inconsistencies
  9. Diversify the 3 aspects of scoring: pose ranking, enrichment and binding energy estimation
  10. Different protein families need different weighting schemes

Full Presentation

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  Fall ACS, 2010 presentations:

[1], [2], [3], [4], [5]

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