Science Resources: Case study

Identifying novel inhibitors against tuberculosis
Scott Midgley†, Nathan Kidley† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK Abstract Fragment-based...
A quick and accurate hit to lead process for the discovery of CDK9 inhibitors
Jenny Brookes†, Tim Cheeseright†, Mark Mackey† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK...
Fast-tracking drug repurposing research with virtual screening solutions
The Australian Program for Drug Repurposing for Treatment Resistant Ovarian Cancer is a five-year program conducting research into the repositioning...
Free Energy Perturbations (FEP) on membrane targets: capturing lipid exposed binding in the P2Y1 GPCR complex
Lauren Nelson†, Jenny Brookes† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK. Abstract This case...
A ligand-based approach to PDE10A activity prediction: predictive QSAR models of a high-quality published data set
Jessica Plescia†, Stuart Firth-Clark† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK. Abstract...
Virtual screening – Identifying leads with selectivity for Cannabinoid receptor 2 from Cannabinoid 1 binders
Keverne Louison, Scott Midgley† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK. Introduction...
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...
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...
Prioritization of new molecule design using QSAR models – 2D- and 3D-QSAR studies
Introduction The viral main protease Mpro is a crucial enzyme for the replication of the severe acute respiratory syndrome coronavirus...
A new prospective study of TYK2 with Flare FEP™
We test the predictive abilities of Free Energy Perturbation (FEP) on the TYK2 system
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