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Solution: Spark

Modality Agnostic Drug Discovery Strategies for Data Sparse Targets
This webinar in collaboration with Avammune, focuses on pursuing novel drug discovery targets with sparse or fragmented data...
An Active Learning FEP workflow to identify the most promising molecules to make and test
Smarter compound selection: Active learning-driven FEP for faster high affinity-ranking
Cresset in silico solutions – harnessing digital transformation to drive workflow efficiencies
Computational drug discovery tools: An insight to the discovery process
What rings do medicinal chemists use, and why?
We analyzed ring systems and substitution patterns from the literature, and identifyed the best bioisosteric replacements for each system....
Finding Spirocyclic and Strongly sp3 Cores as Scaffold and R-group Replacements
We show how Spark™ can focus searches on sp3 rich fragments to achieve compound designs with improved properties
R-Group replacement
Find novel, biologically relevant R-Groups for your molecules
Laurent Rigoreau, Group Leader Medicinal Chemistry, Cancer Research Technology Discovery Laboratories
We wanted to use computational methods to suggest alternative substructures which could replace part of one of our key leads. We’d looked at other...
Free Energy calculations and bioisosteric replacement studies for identification of potential inhibitors of SARS-CoV-2 Mpro cystein protease
Objective Cresset Discovery Services, specialists in Free Energy Perturbation (FEP) methods, carried out an FEP study on a dataset of compounds...
Compound idea generation
Compound idea generation is the process of designing new molecular structures likely to bind a biological target, using structural insights,...
Accelerating discovery of a METTL3 inhibitor through efficient in silico design and prioritization
Cresset Discovery provides molecular modeling expertise utilizing the application of proprietary in silico methods which, when combined with...