Generative molecular design provides new exciting avenues of chemical space exploration. But how can we use these methods effectively to assess many optimisation strategies and find the compounds destined for success in our projects?
Join Dr Matt Segall and Dr Michael Parker as they explore state-of-the-art generative chemistry, and discuss the importance of an augmented intelligence approach for successful discovery.
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.
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.
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.
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.
In this example, scaffold hopping with library enumeration, we are going to use the library enumeration feature in StarDrop’s Nova…
In this study, we identified a new antimalarial with an unusual structure – the only compound in the competition to be proven active, opening up new chemistry for exploration.
In this webinar, we demonstrated how to generate virtual libraries by applying tractable, robust chemical reactions to readily available building blocks in a highly flexible and user-friendly environment.
This paper, co-authored with our colleagues at NextMove Software, explores applications of Matched Series Analysis within StarDrop’s Nova module to…
Try Matched Series Analysis in this follow-along tutorial
This short movie gives an introduction to StarDrop’s Matched Series Analysis which is part of the Nova module which searches databases of…
Summary This review article discusses recent developments in the methods and opinions around multi-parameter optimisation, focusing on applications to de novo drug…
Explore the virtual library design capability as part of StarDrop’s Nova module, providing flexible and easy scaffold-based enumeration of a virtual library.…
Summary This article on applying med chem transformations and multi-parameter optimisation describes the concepts and algorithms underlying StarDrop’s Nova module. We’ve developed…
