Thoth is shaping the future of drug discovery with you!

At Thoth Biosimulations, we are redefining drug discovery through the power of generative AI. Our mission is simple but bold: to design safer, more effective therapies faster and at lower cost. By combining cutting-edge artificial intelligence, deep scientific expertise, and systems-level modeling, we streamline the discovery and optimization of small molecule drugs, targeting today’s most complex and challenging diseases.

Our flagship platform, AI-MedCraft, performs multi-objective optimization at the molecular level—simultaneously balancing efficacy, safety, solubility, and selectivity. Unlike traditional approaches that optimize one property at a time, AI-MedCraft navigates vast chemical spaces to craft novel molecules that meet multiple critical criteria in one go.

Whether it's rescuing failed drug candidates, designing first-in-class inhibitors, or exploring novel chemical matter against new genomic targets, our technology empowers researchers to accelerate timelines and unlock new therapeutic possibilities.

Headquartered in Edmonton, Canada, Thoth Biosimulations works closely with academic partners, biotech companies, and pharmaceutical innovators around the world. From in silico modeling to experimental validation, we’re building the future of precision drug design—one molecule at a time.