将Flare™ Hit Expander和Flare FEP快速且准确的苗头到先导过程用于CDK9抑制剂的发现
Request to receive a copy of our 'Prioritizing the Best Molecules in Drug Discovery' poster, presented at the Asia Pacific Conference of Theoretical and Computational Chemistry APATCC-10 in Quy Nhon, ...
In this publication within International Pharmaceutical Industry, Cresset's Chief Scientific Officer, Mark Mackey and Postdoctoral Scientist, Scott Midgley discuss the technical and practical considerations for modern virtual screening approaches.
In this publication coauthored by Cresset CSO Mark Mackey, the Open Force Field QCSubmit and BespokeFit software packages were presented, which facilitate the fitting of torsion parameters to quantum mechanical ...
Using the active site to generate new designs for InhA reductase inhibitors
We validate the approach of using molecular dynamics (MD) to produce an ensemble of protein conformations to be used with ensemble docking in Flare