MOLBOX LLC Information

MolBox LLC provides computational and modeling support for investigators working on projects related to the structure-function relationship of proteins, as well as structure and ligand-based drug discovery and design. Our state-of-the-art facility performs Sequence and Structure analysis, Molecular Modeling and Visualization. We maintain a database of tens of millions of chemical compounds for in-silico screening against targets. A selection of samples from our drug discovery work can be seen below: Comparison of binding modes of the cyclic urea-based HIV protease inhibitor (colored in orange) and its covalent analogue (colored in cornflower blue) to SARS 3CLpro active site. Comparison of binding modes of the cyclic urea-based HIV protease inhibitor (colored in orange) and its covalent analogue (colored in cornflower blue) to SARS 3CLpro active site. (Biochem Biophys Res Commun.