Article Finding Spirocyclic and Strongly sp3 Cores as Scaffold and R-group ReplacementsWe show how Spark™ can focus searches on sp3 rich fragments to achieve compound designs with improved properties
Webinar Discovery and development of EP652, A METTL3 Inhibitor with efficacy in liquid and Solid Tumour ModelsWe highlight computational analysis and modeling that facilitated in-silico design; providing a potent, active and tractable METTL3 inhibitor...
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...
Compound idea generationCompound idea generation is the process of designing new molecular structures likely to bind a biological target, using structural insights,...
Article What does scaffold hopping mean to you?We explore the different meanings of scaffold hopping in drug discovery
Article 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...
Poster Absolute binding free energy calculations for accurate activity prediction in modern scaffold hopping experiments
Citation DNA-Encoded Library Screen Identifies Novel Series of Respiratory Syncytial Virus Polymerase InhibitorsDNA-Encoded Library Screen Identifies Novel Series of Respiratory Syncytial Virus Polymerase Inhibitors Sean M. Carney, Sandrine Grosse,...
Case study 虚拟筛选——从CB1结合剂中筛选出对CB2具有选择性的先导化合物Keverne Louison, Scott Midgley† †Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, SG8 0SS, UK. 前言 大麻素（Cannabinoid，CB）受体是一类G蛋白偶联受体（GPCR），在多个治疗领域仍然是活跃的研究领域。选择性靶向...
