Journal Of Computer-aided Molecular Design

Evaluating the performance of MM/PBSA for binding affinity prediction using class A GPCR crystal structures

Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2

Multi-task generative topographic mapping in virtual screening

Assessing and improving the performance of consensus docking strategies using the DockBox package

Electrostatic-field and surface-shape similarity for virtual screening and pose prediction

Insight into the molecular mechanism of yeast acetyl-coenzyme A carboxylase mutants F510I, N485G, I69E, E477R, and K73R resistant to soraphen A

Discovery of a nanomolar inhibitor of the human glyoxalase-I enzyme using structure-based poly-pharmacophore modelling and molecular docking

Disruptor of telomeric silencing 1-like (DOT1L): disclosing a new class of non-nucleoside inhibitors by means of ligand-based and structure-based approaches

Assessment of tautomer distribution using the condensed reaction graph approach