Flare™ V4 release: Smarter and faster FEP calculations, new and improved force fields, improved Dynamics analysis tools
Join me in a tour of key new features of Flare V4, the latest release of our structure-based design solution, ...
Dr Marcin Krol, Selvita, presented ‘Field based analysis of kinome ligand space’ at the Cresset European User Group Meeting 2015. He demonstrated how a Cresset field based analysis of kinome ligand space let them identify the chemical features responsible for the activity profile of kinase inhibitors.
Consensus field points across a cluster explained the observed structural features of kinase-inhibitor interactions. The field alignment of compounds could be successfully used to identify the chemical features for a particular activity profile.