Case study A new prospective study of TYK2 with Flare FEP™We test the predictive abilities of Free Energy Perturbation (FEP) on the TYK2 system
Case study Prioritization of new molecule design using QSAR models – 2D- and 3D-QSAR studiesIntroduction The viral main protease Mpro is a crucial enzyme for the replication of the severe acute respiratory syndrome coronavirus...
Case study Free Energy calculations and bioisosteric replacement studies for identification of potential inhibitors of SARS-CoV-2 Mpro cystein proteaseObjective Cresset Discovery Services, specialists in Free Energy Perturbation (FEP) methods, carried out an FEP study on a dataset of compounds...
Case study Accelerating discovery of a METTL3 inhibitor through efficient in silico design and prioritizationCresset Discovery provides molecular modeling expertise utilizing the application of proprietary in silico methods which, when combined with...
Case study Virtual screening – Identifying leads with selectivity for Cannabinoid receptor 2 from Cannabinoid 1 bindersKeverne Louison, Scott Midgley† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK. Introduction...
Case study A ligand-based approach to PDE10A activity prediction: predictive QSAR models of a high-quality published data setJessica Plescia†, Stuart Firth-Clark† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK. Abstract...
Case study Free Energy Perturbations (FEP) on membrane targets: capturing lipid exposed binding in the P2Y1 GPCR complexLauren Nelson†, Jenny Brookes† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK. Abstract This case...
Case study Fast-tracking drug repurposing research with virtual screening solutionsThe Australian Program for Drug Repurposing for Treatment Resistant Ovarian Cancer is a five-year program conducting research into the repositioning...
Case study A quick and accurate hit to lead process for the discovery of CDK9 inhibitorsJenny Brookes†, Tim Cheeseright†, Mark Mackey† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK...
Case study Identifying novel inhibitors against tuberculosisScott Midgley†, Nathan Kidley† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK Abstract Fragment-based...
Case study Using molecular dynamics to produce an ensemble of protein conformations for more biologically-relevant docking experimentsRyuichiro Hara†, Stuart Firth-Clark†, Nathan Kidley† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8...
Case study Identifying promising inhibitors against epilepsy using virtual screeningAndy Smith†, Selma Sapmaz† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK Selene Therapeutics is...
