Han Lim, Ph.D.

Chief Business Officer

Dr. Han Lim is the Chief Business Officer at DeepCure. DeepCure is creating an end-to-end automated platform to accelerate and personalize small molecule drug discovery through the integration of AI, a virtual library of a quintillion synthesizable compounds, robotic synthesis, and automated assays. Before joining DeepCure, Dr. Lim was instrumental in building one of the first-generation AI drug discovery companies. His experiences are broad, from target selection and portfolio strategy for AI platforms to biopharma deals and academic collaborations. His previous roles include Chief Business Officer at Atomwise and faculty member at the University of California, Berkeley. Dr. Lim obtained a medical degree from the University of Queensland, a Ph.D. from the University of Cambridge, and postdoctoral training in the Department of Physics at MIT.
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Molecular Foundry

Manual synthesis dramatically stifles innovation in drug discovery for many reasons, including (i) substantial time costs, (ii) high FTE costs, (iii) low synthesis success rates (20-34%), and (iv) a bias towards known reactions.

At DeepCure, we are fixing these problems to unlock the vast chemical space that AI drug design tools want to explore, but don’t, because manually synthesizing such compounds would not be practicable.

Automated Robotic Custom Synthesis

Manual synthesis dramatically stifles innovation in drug discovery for many reasons, including (i) substantial time costs, (ii) high FTE costs, (iii) low synthesis success rates (20-34%), and (iv) a bias towards known reactions. 

 

At DeepCure, we are fixing these problems to unlock the chemical space that AI drug design tools want to explore but can’t because it is not practicably available to most chemists.

Synthetic

Steps

Reaction

Types

Reaction

Development

Industry
Standard

1

4-10

manual

91
100+2

fully 

automated

made possible with automated analytical evaluation, purification, evaporation, etc.

made practicable with automated reaction development

made feasible with miniaturization & quick turnaround (2-10 days)

Notes: 1 4+ by Q2 2024. 2 Planned to reach by end of 2024.

MolGen™

Our molecular generation tool, MolGen™, designs novel, diverse compounds. Using state-of-the-art deep reinforcement learning (RL), MolGen™ constructs synthesizable compounds with features that capture the important molecular interactions for binding and selectivity, as well as deliver the desired ADME-tox profile of the target candidate profile (TCP).

Output of PocketExpander™

MolGen™ – building & iterating compounds

Novel, potent, & selective compound

Hypothesis Generation

Unlike other AI drug discovery companies, DeepCure does not use AI to simply match a library of compounds to a known pocket. Instead, we use our patent-pending AI methods to create causal, data-driven, human-interpretable hypotheses for binding to a given protein target. This enables us to go beyond known binding sites and ligands.

Structure-Based

Our hypothesis generation starts with a rigorous analysis of available structural information. Beyond the standard steps involved in structure preparation, our proprietary protocols also include methods for repairing structures (e.g. building missing loops) and generating more robust structures leveraging molecular dynamics (MD).

PocketExpander™

For most therapeutic targets, there is no data, limited data, or biased data. PocketExpander™ allows us to generate novel hypotheses by leveraging AI/ML and computational chemistry methods to map the protein surface and identify novel binding modes (shown as colored dots). The outputs serve as the blueprints for our molecular generation tool, i.e. MolGen™.

Causal Analysis

ML methods for drug discovery typically focus on correlations, which lead to biases for the types of compounds that have previously failed in discovery. In contrast, DeepCure uses a causal ML approach to find binding interactions without the biases for fruitless binding modes to design truly novel compounds.

Medicinal chemists engage in a conversation with explainable models

DeepCure’s platform is designed to be human-interpretable. By seeing how molecules are predicted to interact with the protein, scientists can make rational design changes to the molecule and explore interesting molecular interactions – ensuring we don’t blindly follow the ML algorithm or chemists’ intuition.