Q‐MOL: a high fidelity platform for in silico structure‐based drug discovery and design

Abstract

Q‐MOL™ by Q‐MOL L.L.C. is the molecular modeling software framework allowing high fidelity de novo structure‐based drug design. Q‐MOL program incorporates not only such standard tools as cheminformatics, small molecule minimization, protein structure optimization in internal coordinates, but also proprietary in silico methodologies tailored for efficient hit‐to‐lead optimization, cross‐reactivity prediction, ligand protein target prediction, ligand binding site identification, FDA approved drug repositioning and exceptionally efficient virtual ligand screening technology. Our virtual ligand screening technology outperforms conventional wet chemistry high‐throughput screening, provided the structure of the protein target is known. Q‐MOL virtual ligand screening delivers up to 30% in vitro success rate per target (3 out of 10 screened hits are active). In collaboration with multiple academic institutions, we have validated our technologies in vitro by discovering potent and specific allosteric and active site inhibitors for more than 20 diverse protein targets. Some of these targets include West Nile and Dengue virus two‐component proteases NS3/NS2B, Hepatis C virus two‐component protease NS3/NS4A, furin, Lyp phosphatase, MMP‐2, MT1‐MMP/Pex, β‐catenin. Q‐MOL virtual ligand screening achieves its success rate by properly accounting for receptor flexibility during protein‐ligand docking. Q‐MOL virtual ligand screening technology does not require supercomputers, millions of compounds can be screened in a month on a budget desktop computer.