QuantumBio Announces: Release of ONIOM X-ray refinement & DivCon Discovery Suite 7.1
January 16, 2017
Today, we are excited to announce the release of Version 7.1 of the DivCon Discovery Suite. This release includes significant additions and improvements over Version 7.0 such as:
- Application: Fragment Based Drug Design: Phenix/DivCon coupled with the novel, XModeScore tool has been applied to several key areas including protomer/tautomer determination, binding mode selection, crystal water positioning, and now even fragment-based screening. We have provided a tutorial of MOE-based fragment docking coupled with XModeScore-based selection.
- ONIOM (QM/MM) X-ray Refinement Standard: Last year we began a "beta" release of our fully automated QM/MM (ONIOM) implementation for X-ray refinement. Version 7.1 represents a complete overhaul for improved stability, performance, and usability. ONIOM has now come out of "beta" status and its use is shown in this example.
- New Structure/Chemistry Analyses: The question we often hear from new users is how one can evaluate the performance of QM and QM/MM X-ray refinement vs. more conventional methods. We have now packaged several before/after analyses within refinement including Clash Scores (using phenix.molprobity); Strain, Interaction Energies, and ZDD (using DivCon); and GBVI/WSA dG binding score prediction (using MOE - as available).
- Additional XModeScore Tutorials: Since our Version 7.0 release in September, XModeScore, our patent pending, crystallographic-based scoring method is being used by our clients to experimentally determine binding modes, protonation and tautomer states, and crystallographic water locations. For users new and old, additional tutorials can be found here.
- New Feature [beta] - Protonation: Fast, integrated protonation and hydrogen bond network optimization is a perpetual problem in the field (especially in X-ray crystallography). This method 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.
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 firstname.lastname@example.org 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).