Wildman Lab Projects

We have several projects aimed at improving computational methods for drug design. Among these are:

Identification of correctly docked poses
Recent literature clearly demonstrates the poor performance of available docking and scoring programs for prediction of the experimentally observed binding mode in protein / small-molecule complexes. These studies demonstrate that in many cases, a correct pose is generated by the docking search, but it not identified by the associated scoring function. We propose to eliminate the typical scoring function, instead filtering out poorly docked or infeasible poses then applying more rigorous binding energy determination.

HTS hit identification and follow-up process
We work closely with the CGSC, participating in hit identification and initial follow-up. While each set of screening data brings its own challenges, we seek to adopt a standard approach of statistical hit identification, compound filters, property predictions, similarity and substructure searching.


Collaborative Projects

We have active collaborations with a number of other labs around Washington University School of Medicine. You can follow the links to the lead PI lab for more detailed information.