Ligand-based drug design using Surflex eSim 3D

This worked example uses StarDrop’s Surflex eSim3D module to assess a small library of compounds for their similarity to known Heat Shock Protein 90 (HSP90) ligands. The library, created by a de novo design process, contains compounds with a beta resorcylic acid core. The objective in this example is to use the Surflex eSim3D module to develop an understanding of the 3D structure-activity relationships (SAR) and then use multi-parameter optimisation to assess the similarity score together with the absorption, distribution, metabolism and excretion (ADME) and physicochemical properties of the library.

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

Please note that the tutorial explores core features of StarDrop and the ADME QSAR module. If you don’t have access to this module and would like to arrange a free trial license, please email us at info@optibrium.com

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