How does generative chemistry work, and how can it help me?
The role of generative chemistry in drug discovery A key difficulty in finding new drugs is the sheer size of…
How much does drug discovery software cost?
How number of users affect drug discovery software costs The number of people who need access to the platform is…
An augmented approach to generative chemistry
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.
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.
How can I generate a library of virtual compounds with the Nova module?
Details on how to define a virtual library with the fragmentation tool in Nova can be found in Chapter 12…
How synthesisable are the molecules proposed by StarDrop’s Nova module?
The Nova ideas generated depend on the parameters set by users’ input, which are based on over 200 commonly known…
What is the difference between reaction-based and scaffold-based enumeration in Nova?
Nova uses two different methods to enumerate virtual libraries, namely reaction-based and scaffold-based enumeration. With reaction-based library enumeration, select from…
How do I customise Nova to add my own transformations?
The Nova ideas generated depend on the parameters set by users’ input, which are based on over 200 commonly known…
How do I perform Reaction-based library enumeration in Nova?
This is a worked example that uses the reaction-based library enumeration feature in StarDrop’s Nova module to generate a library…
How do I perform a scaffold hop?
See worked example for the Nova library enumeration, the example will outline steps for generating a library of virtual compounds.…
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…
Experimental validation of predictive models in a series of novel antimalarials
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.
Reaction-based library enumeration webinar
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.
Practical applications of matched series analysis
This paper, co-authored with our colleagues at NextMove Software, explores applications of Matched Series Analysis within StarDrop’s Nova module to…
Matched Series for SAR Analysis
Try Matched Series Analysis in this follow-along tutorial
Introduction to matched series analysis
This short movie gives an introduction to StarDrop’s Matched Series Analysis which is part of the Nova module which searches databases of…
