Matched series analysis
The objective in this worked example is to identify new derivatives that are likely to improve activity at their target, given the SAR already generated on a project.
Reaction-based library enumeration
In this example, we are going to use the reaction-based library enumeration feature in StarDrop’s Nova module to generate a library of virtual compounds. This will be based on pre-defined sets of reagents that will be used to generate products using well-known reactions.
Automatic generation of new compound ideas
During this example we will consider three compounds from a lead series which we would like to try to evolve into a candidate. The compound has a good profile of ADME properties but insufficient inhibition of the target, the Serotonin transporter. In this example we will use StarDrop’s Nova module to generate new ideas for compounds to improve the potency while maintaining the balance of other properties.
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…
Matched Series for SAR Analysis
Try Matched Series Analysis in this follow-along tutorial
