The 2013–2014 CSAR docking exercise was the opportunity to assess the performance of
the novel knowledge-based potential we are developing, named Convex-PL. The data used …

The 2014 CSAR Benchmark Exercise was focused on three protein targets: coagulation
factor Xa, spleen tyrosine kinase, and bacterial tRNA methyltransferase. Our protocol …

As part of the CSAR 2013 benchmark exercise, we have implemented a hybrid docking and
scoring workflow to rank 10 steroid ligands of an engineered digoxigenin-binding protein …

In recent years, machine-learning-based scoring functions have significantly improved the
scoring power. However, many of these methods do not perform well in distinguishing the …

The Community Structure–Activity Resource (CSAR) benchmark exercise provides a unique
opportunity for researchers to objectively evaluate the performance of protein–ligand …

The Community Structure–Activity Resource (CSAR) recently held its first blinded exercise
based on data provided by Abbott, Vertex, and colleagues at the University of Michigan, Ann …

While molecular docking with both ligand and receptor flexibilities can help capture
conformational changes upon binding, correct ranking of nativelike binding poses and …

Abstract The 2015 D3R Grand Challenge provided an opportunity to test our new model for
the binding free energy of small molecules, as well as to assess our protocol to predict …

To evaluate the applicability of shape similarity in docking-based pose selection and virtual
screening, we participated in the CSARdock2014 benchmark exercise for identifying the …

The dG prediction accuracy by the Lead Finder docking software on the CSAR test set was
characterized by R2= 0.62 and rmsd= 1.93 kcal/mol, and the method of preparation of the …