MOE/DivCon GUI

QuantumBio's DivCon Discovery Suite provides pharmaceutical and biotechnology companies, contract research organizations, and academic groups with the ability to significantly improve accuracy during the virtual screening and lead optimization stages of the drug discovery process, leading to higher quality predictions of candidate lead molecules. Researchers can harness the power of QuantumBio’s linear-scaling, semi-empirical QM algorithms in the Suite to accurately analyze the atomic interactions of large biomolecular complexes consisting of hundreds or even thousands of atoms. These methods are routinely applied to protein/ligand complexes, and recently it has even been successfully applied to more challenging protein/protein systems.

Using a combination of CCG’s Scientific Vector Language and QuantumBio's proprietary QM toolkit, these methods can now be available within the familiar MOE environment. MOE/DivCon GUI is an integration interface that brings the power and accuracy of QuantumBio's QM-based methods to a popular molecular modeling platform.

With the integration, the computational chemistry gains a unique tool for accuarate quantum mechanical characterization of biological systems using QuantumBio's proprietary toolkit including the patented QMScore, QM-based Pairwise Energy Decomposition, and Nuclear Magnetic Resonance (NMR) results are easier to analyze and visualize using a mixture of standard MOE graphical user interface elements and new elements added by QuantumBio’s scientists. With this integration in place, a structure can be correctly prepared using familiar MOE tools and plug-ins, visualized using intuitive structure visualization facilities, and QM-characterized in either an interactive or a “batch” mode. The results of these characterizations can then be analyzed and visualized through the same MOE interface, and the data obtained from the MOE/DivCon GUI can be used along side the data available through other techniques in MOE.

The advantages of using the MOE/DivCon GUI interface include:

• Simplified preparation including Protonate3D, numerious forcefields, integrated docking/scoring, functions and so on.
• Execution of the major libQB applications such as QM Score, and QM-PWD,and soon NMR Score andSE-COMBINE.
• All results of the linear scaling, semiemprirical QM simulations are available within the familiar GUI environment.
• Organize and analyze data quickly using the statistical and visualization tools available within the MOE platform.

In addition to interactive analysis tools, the integration also facilitates the process of structure preparation though integrated protonation, optimization, and other "clean up" methods.