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Workshop: Seamless Integration of 2D and 3D SAR
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Workshop: Seamless Integration of 2D and 3D SAR
nick foster
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graphgraph
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We hosted a hands-on workshop at the ACS Spring meeting in San Diego on Seamless Integration of 2D and 3D SAR to Guide Multi-Parameter Optimization in collaboration with BioSolveIT.

The workshop explored how the combination of 2-dimensional (2D) structure activity relationships (SAR) with 3-dimensional (3D) structure-based design can be used to guide the optimisation of high-quality compounds. Practical examples illustrated how analyses, such as activity cliff detection and matched molecular pair analysis, in StarDrop's unique Card View™ can be linked with a 3D view of compound binding to the therapeutic target. This helps to understand and rationalise SAR and guide further improvements in a truly multi-parameter optimisation environment. Furthermore, we used the SeeSAR software platform to demonstrate how 2D quantitative structure-activity relationship (QSAR) models of key absorption, distribution metabolism and excretion (ADME) properties can monitor potential risks, while considering strategies for improvement of binding affinity using SeeSAR's uniquely visual HYDE™ scoring approach.
 
Last Edit: 2016/04/26 05:21 By ejc.
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