News: QuantumBio Announces: Release of XModeScore & DivCon Discovery Suite v7.0

Today, we are excited to announce the release of version 7.0 of the DivCon Discovery Suite!

If you are interested in using or evaluating our linear scaling, quantum mechanics software in your drug discovery efforts or if you would like to schedule an on-line or on-site meeting to discuss the technology, please email and let us know. And as with last year, we are waiving the license free for non-profit, academic users as per academic license agreement. Our academic, commercial, consulting, and evaluation licenses are available on-line (most for electronic signature).

Thanks to our many academic and industrial clients who have provided valuable feedback over the past year!

Recent, significant improvements include:

  • New Feature: The complete implementation of the XModeScore method as detailed in the recent paper in the journal Acta Cryst. (2016). D72, pp. 586-598 (paper available for free, OpenAccess download):
  • New Feature: Application of the XModeScore technology to fragment based drug design and screening (FBDD) and binding mode determination in addition to protomer/tautomer determination.
  • New Platform: In addition to our standard Linux64 package, support has been added for the Mac OS X operating system.
  • New Feature: Integrated, automatic protomer/tautomer generation for subsequent analysis and assignment.
  • Fully updated and improved molecular perception capabilities.
  • Integrated support for CIF and SMILES in atom type determination in refinement, protonation, and molecular mechanics.
  • Improved ONIOM implementation for automated, multi-region mixed-QM/MM single point, gradient generation, and optimization.
  • Performance and stability improvements across QM and MM methods.
  • New Feature: [Coming Soon] Fast protonation & hydrogen-bond network optimization.
    • Uses a combination of dead end elimination and graph theory along with crystallographic symmetry and density – as available – to quickly and accurately determine the correct protonation states of bound ligands, active sites, waters, and protein/DNA/RNA.
  • New Feature: [Coming Soon] Automated explicit, data-driven bulk and associated crystal water site determination.

Also, be sure to visit and subscribe to our New! YouTube Channel which will be updated in the coming days and weeks with tutorials and presentations of our technology.

Be sure to contact contact to evaluate the software for your needs!