Thoth is shaping the future of drug discovery with you!

At Thoth Biosimulations, we advance drug discovery through the application of generative artificial intelligence and molecular modeling. Our mission is to enable the design of safer and more effective therapies with greater efficiency and reduced development costs. By integrating advanced AI methods with deep scientific expertise and systems-level modeling, we support the discovery and optimization of small-molecule drugs for complex and challenging disease targets.

Our flagship platform, AI-MedCraft, performs multi-objective molecular optimization by simultaneously balancing critical properties such as efficacy, safety, solubility, and selectivity. Unlike traditional workflows that optimize individual parameters sequentially, AI-MedCraft explores large chemical spaces to generate novel molecules that meet multiple design constraints in a unified process.

Our technology supports a wide range of discovery applications, including the rescue of stalled drug candidates, the design of first-in-class inhibitors, and the exploration of novel chemical matter for emerging genomic targets. By accelerating decision-making and reducing iterative cycles, we help researchers shorten development timelines and expand therapeutic potential.

Headquartered in Edmonton, Canada, Thoth Biosimulations collaborates with academic institutions, biotechnology companies, and pharmaceutical organizations worldwide. From in silico modeling through experimental validation, we focus on delivering robust, data-driven insights that support precision drug design.