Science Resources: Case study

Finding new leads from peptides and natural ligands
Chinese Stuart Firth-Clark† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK The key to designing...
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 new prospective study of TYK2 with Flare FEP™
We test the predictive abilities of Free Energy Perturbation (FEP) on the TYK2 system
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...
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...
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...
Identifying promising inhibitors against epilepsy using virtual screening
Andy Smith†, Selma Sapmaz† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK Selene Therapeutics is...
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...
Identifying novel inhibitors against tuberculosis
Scott Midgley†, Nathan Kidley† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK Abstract Fragment-based...
Using molecular dynamics to produce an ensemble of protein conformations for more biologically-relevant docking experiments
Ryuichiro Hara†, Stuart Firth-Clark†, Nathan Kidley† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8...
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...
Investigating the SAR of RIPK1 inhibitors
Chinese Sylvie Sciammetta† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK Abstract Understanding...
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