Guided Multi-Parameter Optimisation of 2D and 3D SAR

May 18, 2022

This worked example uses a combination of 2D and 3D methods to understand and optimise a virtual library of Heat Shock Protein 90 (HSP90) inhibitors. The objective in this example is to use the SeeSAR™ module to develop an understanding of the 3D structure-activity relationships (SAR) and then use multi-parameter optimisation to further develop the absorption, distribution, metabolism and excretion (ADME) and physicochemical properties of a potent inhibitor without losing efficacy.

To try this example yourself, download the project file and follow the step-by-step guidelines in this PDF.

Please note that the tutorial uses StarDrop’s SeeSAR and ADME QSAR modules. If you don’t have access to StarDrop or the SeeSAR and ADME QSAR modules and would like to arrange a free trial license, please email us at info@optibrium.com

This video was recorded with the latest version of StarDrop. If you are going through this tutorial yourself with an older version of StarDrop, the results will appear slightly differently, due to changes in the underlying knowledgebase. Therefore, if you would like an older version of the PDF instructions to match your StarDrop version, please contact support@optibrium.com

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