Resources

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 four Linux-based HPC clusters with a total of 6340 cores. Slideshow