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Resources

In Silico Methods for Ranking Ligand–Protein Interactions and Predicting Binding Affinities: Which Method is Right for You?
Measuring how well a ligand binds to its target is a central aim of all drug discovery programs and a range of computational methods can be used. So...
A Free Energy Perturbation (FEP) study: Identifying ‘new’, active ligands for TYK2
We demonstrate a free energy perturbation study to accurately predict the binding affinity of “new” ligand suggestions with the...
What does scaffold hopping mean to you?
We explore the different meanings of scaffold hopping in drug discovery
Webinar: Revolutionizing Drug Discovery with AI
Explore how Cresset AI is revolutionizing the drug discovery process by optimizing workflows, enhancing productivity and empowering decisions...
Podcast: Why AI won’t save the 90% of clinical trials that still fail
  Insights podcast series with BioSpace We’re delighted to be working with BioSpace as part of their Insights podcast series. Episode...
Latest advances in FEP: We’re Going to Need a Bigger Drug Discovery Toolbox…
Introduction Time flies when you are having fun! I can’t believe that it has been over five years since writing the blog post – Free Energy...
Enhancing QSAR Models: tackling descriptor intercorrelation with robust Gradient Boosting Machine Learning models in Flare™
In a typical drug discovery scenario, we often deal with large numbers of compounds, their associated properties, and activities gathered from...
Podcast: From Chat Bots to World Order
Insights podcast series with BioSpace We’re delighted to be working with BioSpace as part of their Insights podcast series. Episode 1 In...
XEDFF4: a novel virtual-site force field parameterized by physics and deep-learning
Prioritizing Heterobifunctional Molecule Designs Using Electrostatic Complementarity™
What are heterobifunctional molecules? With the constant issues arising with small molecule drug discovery, such as enzymatic resistance mechanisms...
Identification of prochlorperazine dimaleate as a Sortase A inhibitor from FDA libraries for MRSA infection treatment
Identification of prochlorperazine dimaleate as a Sortase A inhibitor from FDA libraries for MRSA infection treatment Kumar A, Chhabra S, Parkesh...
Teach me in 10: Harnessing Digital Innovation with Flare™
In this Teach me in 10 video, Product Manager Dr Sofia Bariami talks to Bree Foster at Technology Networks about the latest innovations in drug design...
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