Exploring optimisation strategies with Inspyra
This worked example uses Inspyra™ to interactively explore optimisation strategies to achieve a selective inhibitor of DPP-4 with appropriate physicochemical properties.
Details on how to define a virtual library with the fragmentation tool in Nova can be found in Chapter 12 of the StarDrop user guide*. You can find this from the Help->Reference Guide menu option in StarDrop.
We also have two worked examples which give steps on how to generate compound ideas.
The first example illustrates the generation of new compound ideas using ‘Med. Chem. transformations’ and prioritised against a project’s requirements. This is based on an example we published in J. Chem. Inf. Model. 2011, 51 (11), pp. 2967-2976.
Just follow the step-by-step guidelines in this PDF and download the associated example files to try yourself.
The second is an example of how Nova’s library enumeration tool can be used in combination with R-group analysis to explore scaffold-hopping opportunities.
Just follow the step-by-step guidelines in this PDF and download the associated example files to try yourself.
More compound generation resources
R-group clipping of reagents for library enumeration
In this example, using StarDrop’s R-group clipping tool, we will quickly transform chemical building blocks into their corresponding substituents, ready to enumerate a virtual library in StarDrop’s Nova module.
Scaffold hopping with library enumeration
In this example, scaffold hopping with library enumeration, we are going to use the library enumeration feature in StarDrop’s Nova…
