Molecular Engineering
We engineer molecules for Lipid Nanoparticles and Protein Degradation using proprietary Graph AI models and MD technology.
Complete Design & Validation
We implement custom AI models and Molecular Dynamics source code to design your specific binders. We handle the surface analysis, docking, chemistry, DFT/FEP/MM-GBSA validation, and deliver 20-50 rigorously tested and optimized candidates.
Beyond Standard Tools
At every step, we implement custom technology and workflows to ensure your binders work in the real world.
Surface & Docking
We run a detailed protein surface analysis to identify hotspots and then run custom docking workflows in order to identify favorable protein-protein interfaces (Glues/Ligands) or attachment sites (Linkers).
AI Models
For the base design process, we use customized and improved Graph and Diffusion AI models run in a local environment. This gives us a base molecular design to work with.
Electrostatic Chemistry
We manually analyze and optimize hydrogen bonds, π-stacking, hydrophobic packing, and iterate until we get sufficiently favorable energy. We have engineered ternary complexes showing sub 140 kcal/mol in MM/GBSA.
Molecular Dynamics
We run extensive MD, FEP, DFT, and MM-GBSA simulations as needed. We also modify and customize the source code of these systems depending on the goal we are trying to achieve.
Everything you need
We provide a complete package that allows you to start synthesis immediately.
Optimized Candidates
We understand that an energetically favorable binder does not automatically lead to degradation. We deliver 20-50 highly optimized candidates in order to maximize the probability of success in the cell lines.
Decomposition Data
We deliver a complete decomposition report that shows you the specific bonds and energies of each residue in the complex. The report includes bonding and energy data at each time frame and a full ADMET profile (TPSA, LogP).
AI Model & Source Code
We may also build and deliver a fully customized AI model, MD workflow, or additional technology for you to implement in-house. This is project based and comes at an additional cost.
IP Rights & Data Transfer
The Intellectual Property developed on each project belongs entirely to you. We guarantee absolute privacy for your proprietary targets, utilizing end-to-end encryption and secure data transfers via Private Clouds.
