We are
Thoth BioSimulations
Our mission is to enable the design of safer and more effective therapies with greater efficiency and reduced development costs.
Meet the Founder
Dr. Barakat is a world-renowned computational scientist with over 20 years of experience and 100+ publications in computational drug discovery. He earned his PhD in biophysics from the University of Alberta and is now a full professor, leading research at the intersection of biology, physics, and artificial intelligence.
He founded Thoth Biosimulations to bridge the gap between academic breakthroughs and real-world drug development using advanced AI and computational modelling to make drug discovery faster, more precise, and more predictive. His goal is to transform how new medicines are discovered and reduce the costly trial-and-error process in pharmaceuticals.
Thoth is shaping the future of drug discovery with you!
At Thoth Biosimulations, we accelerate drug discovery by designing and optimizing balanced drug candidates. Our work combines artificial intelligence, molecular modeling, and computational biosimulation to help researchers identify and refine small-molecule therapeutics more efficiently.
Our proprietary platform, AI-MedCraft™, performs multi-objective molecular optimization by evaluating key drug properties simultaneously, including efficacy, safety, solubility, selectivity, and synthetic accessibility. By balancing these factors within a single design cycle, the platform helps generate candidates that are both biologically promising and practically feasible for development.
In addition to collaborative discovery projects, AI-MedCraft is available through secure cloud access, allowing organizations to run molecular design campaigns independently within their own research environments.
Our technology supports a wide range of discovery applications, including the design of novel drug candidates, the optimization of existing compounds, and the rescue of promising molecules with developability challenges. By accelerating molecular design and reducing iterative cycles, we help research teams explore chemical space more effectively and guide experimental validation.
Headquartered in Edmonton, Canada, Thoth Biosimulations collaborates with academic institutions, biotechnology companies, and pharmaceutical organizations worldwide to advance the discovery of safer and more effective medicines.