The EGSB team had developed a new capability in qualitative and quantitative prediction of chemical toxicities. We apply an in silico approach of mode of action (MOA)/molecular initiating event (MIE)-guided molecular modeling. The pharmaceutical and pesticide/herbicide industries have a long history of using molecular docking and molecular dynamics (MD) simulation as key tools in computer-assisted virtual chemical design and efficacy screening of candidate compounds. A wide variety of ligand-protein docking and MD simulation methods have been developed to predict the predominant conformation and orientation (i.e., posing or binding mode(s)) of a ligand within a targeted binding site of a macromolecule (e.g., a protein) of known 3D structure. These methods can model the interaction between a small molecule (chemical) and a macromolecule at the atomic level, and allow us to characterize the behavior of small molecules in the binding site of target macromolecules and elucidate fundamental biochemical processes. Using this approach, we have developed ResistanceAlert and are also in the process of developing a novel computational tool for predicting environmental toxicity of military unique compounds.
