Drug Discovery Service

Powered by AI for Science new paradigm, our multidisciplinary team perfectly meets the emerging trends in both small molecule and biologics drug design. With our new-generation drug design and computing platform Hermite®, we aspire to drive innovation in drugging the 'undruggables'.

Unveiling the Mystery of Protein Dynamics

Customized Free Energy Calculation and Drug Discovery

New paradigm for biologics drug discovery

Unveiling the Mystery of Protein Dynamics

Our end-to-end computational platform leverages on deep understanding of physical principles and artificial intelligence, and opens up new possibilities for structure and dynamics-based drug discovery. Equipped with the Uni-Fold algorithm for protein folding and the RiD (Reinforced Dynamics) method for enhanced sampling, our platform enables both high-resolution refinement of static structures of proteins and accurate capture of intermediate states. Our approach allows novel pockets to be identified and can be applied to study many other emerging classes of therapeutics. Our team has been working relentlessly on a few of them:
  • Design of drugs targeting intrinsically disordered proteins (IDPs)
  • Allosteric pockets discovery and drug design
  • Research on Ion Channels and modulator discovery
  • Customized Free Energy Calculation and Drug Discovery

    Powered by the Differentiable Molecular Force Field, we aim to improve the accuracy of FEP calculation, especially on complex systems like GPCR, to a new level. Aligned with our Uni-Dock and AI based molecular recommendation algorithm, we are providing a full package of pre-clinical discovery services including but not limited to:
  • Super-High throughput virtual screening and hits discovery
  • SBDD and LBDD discovery and design
  • FEP based affinity optimization lead optimization and property modification
  • New paradigm for biologics drug discovery

    Combining Uni-Fold structure prediction methods, state-of-the-art natural language processing techniques, reinforcement learning framework and next-generation molecular dynamics simulations, our multidisciplinary team are devoted to creating a whole new paradigm for biologics drug discovery, including but not limited to:
  • Uni-Fold based accurate antibody structure predictions
  • Structure and sequence based antibody humanization and optimization
  • AI+physics driven antibody de-novo design
  • MHC and immunogenicity prediction and optimization