Databases

Available Chemical Databases

Diagrams

Flow Diagram of Drug Design Process

Flow Diagram of CADD Database Search Strategy

Schematic Diagram of Receptor Binding Site and Sphere Set Used for Initial Ligand Replacement

Diagram of Compound Build-Up Procedure Used in DOCK

Images

Docked Compounds Bound to the Y3 Binding Site of ASV Integrase

Targeting the S100B-p53 Inhibitor

Predicted Orientation of Inhibitor in Bacterial Heme Oxygenase

Binding Response: Descriptor for Selecting Ligand Binding Sites on Protein Surfaces

Lectures

CADD Lunch and Learn

Software Utilities

Binding response program (gzipped tarball)

CHARMM Empirical Force fields

CHARMM Force Field Development Resources

Hardware

A number of Linux workstations and servers, as well as five Linux-based HPC clusters with a total of with a total of 9076 CPU cores and 213 GPU accelerators. Slideshow