TTPredict® consists of proprietary and customized tools for computer-aided molecular discovery featuring an integrated user interface that provides the capabilities of a broad array of components, such as calculation engines, from a variety of commercial and custom applications that can be easily implemented and configured for a wide variety of modeling tools, computing platforms and operating systems and allows parallel load balancing and execution for heterogeneous clusters of networked computers.

TTPredict® provides TransTech Pharma scientists and collaborators with very advanced modeling tools, simulations, statistical and analysis algorithms and sophisticated visualization in one package. The result is fast and efficient molecular discovery coupling high throughput in silico and in biologico screening data and automating the whole process in a parallel and integrated fashion to rapidly develop hypotheses concerning novel protein structure prediction and determination, potential ligand binding site discovery, high throughput virtual docking, ranking and screening employing multiple scoring methods. These operations are encompassed within the integrated modules TTPostGene®, TTPSite®, TTPDock™, and TTPSelect™.

 The four modules within TTPredict® are designed such that standardization for novice users and flexibility for expert users is implemented at every stage of the modeling process.  In the first step, the TTPostGene® module accepts the user’s protein sequence and retrieves a three-dimensional (3D) protein structure from the protein structure database.  Alternatively, 3D-homology models are built when prior structural information could not be retrieved from the database.  The TTPSite® module then uses the 3D protein structure to identify all the plausible binding sites for the TTProbes®.  TTProbes® are subsequently docked to these plausible association sites, scored using one or more scoring functions, and ranked accordingly in the TTPDock™ module. The TTPSelect™ module finally selects high-ranking TTProbes® according to user-specified criteria and generates site-specific reports containing plate numbers and other relevant chemical information required for biological screening.

 TTPredict® is fully integrated with TTPSpace®, TTPScreen® and our informatics systems.