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About Us

Researchers at Biosimulytics, a world-leading team dedicated to Digital R&D, have developed a breakthrough in linear-scaling first-principles crystal-structure prediction (CSP) methods to offer enhanced virtual polymorph prediction, control and selection for crystalline-form drugs or carrier agents. The approach combines global optimization, molecular modeling and computational capabilities to predict the most stable polymorphic forms for API optimization that mimics real-world crystallization based on manufacturing and storage settings - an increasingly critical factor for regulatory compliance and patent enforcement. The approach is also being applied to most stable binding poses in protein-ligand complexes in the arena of structure-based drug design (SBDD).