Enamine screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. Enamine’s commercially available screening…
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.
Would you like to try it yourself?
To try this example yourself, download the example project file and follow the step-by-step guidelines.
Please note that the tutorial explores core features of StarDrop‘s SeeSAR and ADME QSAR modules. If you don’t have access to StarDrop and would like to arrange a free trial license, please email us at info@optibrium.com
More resources
MolPort screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. MolPort’s commercially available screening…
eMolecules screening collection
StarDrop users who have licensed the Surflex eSim3D module can freely download prepared virtual screening collections for use in StarDrop. During preparation, each…