Research
Our lab applies computational methods to drug discovery projects. We are affiliated with the Department of Biochemistry and Molecular Biophysics as well as the Center for Computational Biology at Washington University School of Medicine in St. Louis.
We work in collaboration with other researchers at WUSM to identify, design, and develop new chemical entities that affect biological response. These may be used to elucidate or prove a biochemical pathway, or mechanism, may be administered in a disease model, or may be developed for clinical trials. More information about the collaborative projects in progress may be found on our Projects page.
The computational techniques we apply include both ligand-based and structure-based (when the target crystal structure is known) design approaches. We also do virtual screening, protein modeling and ligand de novo design. We work in close contact with the CGSC high-throughput screening facility, and can assist in hit identification and follow-up with labs that screen there or at other facilities. A description of the computational techniques we apply can be found under the Methods heading.
We also develop new methods in computational chemistry, with a focus on those tools used most often in drug discovery projects. Some of these efforts are in collaboration with other researchers, including those in the pharmaceutical industry. The goal of our work in this area is to make computational methods available to a wider audience by making them more reliable and easier to use.
