State College, PA, May 19, 2011 – QuantumBio Inc., a leader in Structure-based and Fragment-based Drug Discovery solutions, based upon their next-generation linear-scaling quantum mechanics (QM) methods, has announced the release of DivCon Discovery Suite 5.0 for the Molecular Operating Environment (MOE) platform from Chemical Computing Group, Inc. (CCG).
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. Scientists 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. This collaboration also enhances CCG’s product line by adding linear scaling QM methods applicable to NMR chemical shift perturbation prediction, and protein/ligand and protein/protein complex characterization.
Lance Westerhoff, General Manager of QuantumBio says, “The MOE environment provides a powerful scientific and visualization toolbox that has the right combination of efficiency, design and raw power necessary to intuitively prepare, monitor, and analyze the large scale QM simulations used by our customers to solve their everyday problems. We feel that the tools provided by MOE and available to our software through this integration significantly increase the accessibility of these highly accurate methods – methods that were once only available within specialized academic laboratories.”
Paul Labute, President and CEO of CCG, added that “We are pleased with the results of our collaboration to combine the strengths of MOE with QuantumBio’s unique toolkit. The DivCon Discovery Suite provides a technology for protein:ligand scoring using semi-empirical quantum mechanical methods and we feel that the combination with MOE’s protein preparation, structural and statistical analysis capabilities will be of great benefit to our customers.” He went on to say that “We feel that this collaboration with QuantumBio provides an important technological expansion to our product offering and we look forward to collaborating further to maximize the potential of the integration”
With the integration in place, QuantumBio’s 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. Today, 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.
Please visit https://www.quantumbioinc.com for more information on this integration, on purchasing the MOE plug-ins, and for cited literature involving QuantumBio’s technologies.
About QuantumBio Inc.
QuantumBio is a leader in Computer Assisted Drug Design (CADD) and Computer Assisted Molecular Modeling (CAMM), providing a new generation of quantum mechanics solutions to Pharmaceutical, Biotech, Materials and Nanotechnology companies. QuantumBio works with leading pharmaceutical and biotech companies as well as government and academic research organizations to solve problems.
About Chemical Computing Group
Chemical Computing Group (CCG) is a leading supplier of software solutions for life sciences. From its inception in 1994, CCG has provided state of the art drug discovery applications for pharmaceutical, biotech, and academic research. CCG has a proven track record in scientific innovation, consistently producing releases and upgrades for all their products. CCG’s products and services are used by biologists, medicinal chemists and computational chemists throughout the world. CCG is known for its strong collaborative scientific support, maintaining support offices in both Europe and North America. CCG headquarters is in Montreal, Canada.
For additional information:
Lance M. Westerhoff, PhD
Chemical Computing Group Inc.