In Silico Drug Discovery

The TandemAI suite of physics-based drug discovery tools and custom-built supercomputing infrastructure allows researchers to develop therapeutic drug candidates more quickly and accurately. We help researchers search for therapeutic candidates from ultra-large virtual libraries, optimize lead compounds and efficiently explore chemical space for novel scaffolds with rigorous physics-based free energy calculations, and direct compound properties toward favorable pharmacological properties with data-rich machine learning models.

Strength in Numbers

Our integrated and iterative drug discovery workflow starts with a process of ideation, incorporating accurate computational assays and detailed atomic-level insight into interactions between a small molecule and its protein target. This process enables our scientists and researchers to envision new structure-activity relationships (SAR) which help drive the rational design of new molecules.

Our predictive free-energy perturbation (FEP) computational assays, built on our in-house HPC clusters, are at the center of this workflow. This “dry cycle” can give accurate computational predictions for hundreds of potential compounds and identify a short list of promising candidates within several hours of analysis for subsequent wet-lab synthesis and evaluation.

As we progress through this iterative workflow, TandemAI communicates closely with our clients to identify specific goals and desired compound profiles. We repeat this dry/wet process, as needed, until we have met project goals.