Tutorials

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

Jun 22, 2016

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

Jun 22, 2016

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

You can also watch a video of this tutorial here, others that might interest you can be found in the tutorials section of our video archive.