For purposes of researching more accurate computation and prediction of receptor-ligand interactions and receptor activation by agonists, we have created a molecular docker. Like other software packages such as AutoDock and LeDock, our application finds ligand conformers (poses) inside binding pockets of proteins and is available free of charge. But in addition, POdock outputs not […]

An error was found in the code that was measuring the types and strengths of interactions between odorants and individual binding site residues (BSRs). The gist of the error was that it treated every ligand atom as capable of only van der Waals interactions, the kind that saturated hydrocarbons have, and therefore did not calculate […]

The challenge of writing good molecular docking code has proven immense. Through almost 5 years, each generation of code grew into a huge monster, difficult to maintain, and slow to generate results. This, compounded with the inability to devote suficient time to the endeavor due to unrelated obligations, made the task daunting. It was estimated […]

Currently, the intention is to develop receptor-ligand modeling that predicts as closely as possible the experimental OR-odorant data, and then extend this calculation to every combination of OR/TAAR and aroma compound in the database, in order to deorphan all the receptors and assign aroma notes to them based on their computed responses. There are 434 […]