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VITAE PHARMACEUTICALS, INC filed this Form S-1 on 08/12/2014
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hydrogen bond, short-range electrostatic repulsion, non-polar interaction and desolvation effect. The score produced by Contour provides a prediction of the binding affinity or potency of enzyme inhibition. The Contour scoring function allows us to rank order grown molecules and helps identify those that have a high probability of exhibiting activity against the protein target of interest. The final Contour score is approximately equivalent to pKi (-logKi). For example, scores of 6.0, 7.0, 8.0, 9.0, and 10.0 correspond to binding constants of 1000, 100, 10, 1.0, and 0.1 nM, respectively.

        As compared to other software programs used to predict protein-ligand binding affinities, we believe that Contour's is amongst the most effective at accurately predicting potency and position of a molecule in the protein binding site. This enables our team of drug discovery scientists to rapidly improve and optimize drug molecules.

        The robust performance of the Contour scoring function, the incorporation of interaction terms and a scoring function that is effective at scoring protein-ligand complexes across multiple classes of protein targets, provides a method for our modelers and chemists to confidently identify new molecules that interact with target proteins. The Contour growth algorithm and scoring function has enabled us to successfully and rapidly identify potent small molecules, accurately predict and experimentally solve atomic level structures of them in target proteins, generate compounds that bind to the target protein, and optimize those compounds to produce product candidates.

        Once the computationally designed compounds with the highest predicted binding affinity have been identified and prioritized by our modelers and chemists, our chemists synthesize these priority compounds. Synthesized compounds are assayed in a set of biochemical and cell based assays to determine binding affinity and activity against the molecular target. The pharmacokinetics of the synthesized compounds are determined in mice or rats. In parallel to the testing, the compound is co-crystallized with the target protein, and the structure of the compound bound to protein is determined. Once these data are obtained, frequently within two weeks of the initial synthesis of the compound, the combined team of modelers, chemists and biologists meet to assess the results and decide on the specific objectives for the next iterative cycle of the drug discovery process.

        The efficiency and quality of this discovery process are exemplified by the speed at which important milestones have been reached for these challenging targets. As shown in Figure 27 below, by leveraging our Contour platform and through the efforts of our accomplished drug discovery scientists, we have in the case of each of our discovery programs been able to rapidly overcome the obstacles of the target and obtain novel compounds in 7 months or less and animal proof-of-concept with oral dosing in 16 months or less.


We voluntarily halted our plans to conduct a Phase 2 clinical trial for this former product candidate following the release of clinical data from another pharmaceutical company that would have required us to significantly increase the scope, scale and duration of clinical trial work to obtain regulatory approval.

Figure 27: Time to develop a novel chemistry solution and achieve animal proof-of-concept.