Address the “garbage in/garbage out” paradigm with accurate protonation state determination, tautomer enumeration, structure optimization and characterization (using QM/MM) and even crystallographic refinement when coupled with our integrated support X-ray or Cryo-EM density.
Boost the efficiency of your computer-aided drug design projects by using our high-throughput free energy-based virtual screening method—built for accuracy and ease-of-use and validated against multiple benchmarks. MovableType combines conformational search (MTCS), docking (MTDock), and endstate (MTScoreES) and even ensemble (MTScoreE) free energy scoring to quickly and accurately determine the binding affinity of novel compounds to your target of interest.
More accurately capture non-bonded interactions and easily define QM regions, such as ligands, metals, and poorly understood molecules and cofactors. With our fully automated approach, you can automatically extend QM regions to include residues and water molecules and avoid using clunky, hard-to-use traditional approaches.
LEVEL-UP YOUR STRUCTURE-BASED DRUG DESIGN (SBDD) PROCESS
Lead optimization is a critical component of drug R&D, but crystallographers and computational chemists are challenged with a suboptimal SBDD toolbox. To eliminate poor candidates early and confidently prioritize the most promising drug candidates, you need to revise your toolbox with software that can eliminate structural guesswork.
We’ve got the tools.
With the DivCon Discovery Suite, you can leverage quantum mechanics to generate a “feedback loop” between computational chemistry and structural biology to improve your protein:ligand structures without bias and deepen your understanding of protein:ligand chemistry—enabling better lead optimization and derisking drug discovery.
Use our structural biology and CADD modules to level-up your SBDD workflow!