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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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| 240th ACS
Aug 22-26, 2010
Boston, MA, USA
booth #945
see >> more
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CAESA: Computer
Assisted Estimation of Synthetic Accessibility
Features
Features of CAESA include:
- Ranking sets of molecules according to their ease of synthesis
- Assisting the development of viable synthetic approaches by identifying
suitable, readily available starting materials
On the figure below, one can see snapshots of CAESA screens and its reasoning
for a complexity estimate for one of the molecules in the test set. Every
part of the explanation (e.g. "Residual Complexity") links to further details
on how the percentages were calculated . Also the details of the reactions
that contribute to the synthetic path of the molecule (shown on
the left of the image) can be examined in more details by clicking onto
the "More Info" button:
Figure 1: Results of CAESA are displayed within an easy to use interactive,
graphical interface.
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