CONTOUR™ Computational Drug Design

Vitae has developed CONTOUR™, a novel computational technology platform that provides our drug discovery team with a unique ability to rapidly design and optimize compounds within the binding site of a target protein and simultaneously predict their binding activity. This technology uses proprietary algorithms and machine learning to achieve an unprecedented level of speed and accuracy. It is capable of quickly generating tens of thousands of drug-like compounds per day while simultaneously predicting their three-dimensional structure and binding affinities. The accuracy of Vitae's technology has been demonstrated by comparing predicted structural conformation with known x-ray co-crystal structures and validated by a comparison of predicted activity with biological data. Vitae's proprietary computational technology platform allows its drug discovery team facile control over the nature and character of the compounds generated, taking full advantage of the team's drug hunting experience and intuition to design compounds that will be highly potent, selective and retain appropriate drug-like characteristics.
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32 unique compounds designed by CONTOUR™ and subsequently co-crystalized with their target enzyme. CONTOUR™ correctly predicted the conformations of over 90%, prior to their synthesis and crystallization.

• >90% predicted within 1Å RMSD
• Majority of structures predicted are nearly identical to x-ray conformations
• The current industry standard is less than 2 Å RMSD

CONTOUR™ prediction of activity for both Vitae designed compounds as well as literature compounds.

• >75% predicted within 1.5 log of actual Ki
• >50% predicted within 1 log
• Literature data spans >10 classes of enzymes
• All compounds are outside of the training set
• >90% predicted within 1Å RMSD
• Majority of structures predicted are nearly identical to x-ray

One of the great challenges of computational drug design technologies to date, has been the ability to both design novel drug-like compounds, and to correctly predict their in vitro activity. CONTOUR™s accuracy is unmatched in the industry in its ability to closely predict the activity of in-house designed and literature compounds.

High-Performance Computing

To leverage the power of our computational technologies, Vitae Pharmaceuticals has built a high performance Linux-based computing cluster. This cluster is powered by over 200 Intel Xeon® processors nodes, enhanced by using hyper threading technology to provide more efficient use of processor resources. This computer cluster is linked to an Oracle® database system. Combining the efficiency of our computational technologies with the computing power delivered by this cluster allows us to generate tens of thousands of compounds per day.

Structural Biology

To support the application of its computational technologies and to drive the discovery programs, Vitae Pharmaceuticals has established a state-of-the-art structural biology facility. Our capabilities include cloning, protein expression, purification and protein crystallization. To conduct x-ray diffraction studies, we have ongoing access to multiple synchrotron facilities including: NSLS (Brookhaven National Laboratory), ESRF (Grenoble, France), and CHESS (Cornell University).

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