Synthesizable PROTAC Linkers
Our Graph AI Model constructs Linkers step by step using known reactions. This gives us the unique ability to provide not just viable and synthesizable Linkers, but also their complete manufacturing blueprint.
How it Works
By representing the ternary complex as a graph where atoms are nodes and interactions are edges, our Graph neural network can formulate new synthesizable Linkers in days instead of months. Every Linker is built from fragments with a known synthesis pathway, guaranteeing synthesizability.
Guaranteed Synthesizability
We do not generate molecules atom-by-atom. Our GNN builds linkers constructively by selecting commercial Enamine REAL fragments compatible with valid chemical reactions (e.g., Amide Coupling). This guarantees that 100% of our output is synthesizable by design.
Maximum Cooperativity
Our model creates linkers by sequentially selecting Enamine REAL fragments and valid reaction types (Amide Coupling, CuAAC). Every output comes with a synthetic recipe, not just a structure.
Exit Vector Alignment
We enforce precise Exit Vector Alignment at the attachment points, ensuring the linker not only bridges the gap but enters the binding pocket at the thermodynamically correct angle, eliminating torsional strain.
Molecular Dynamics
We run 10ns Molecular Dynamics simulations on top candidates. We then calculate the binding energy using MM/GBSA, which averages the interaction over time. This proves dynamic stability, not just static fit.
Physics-Informed Geometry
By encoding Van der Waals Repulsion Edges directly into the graph, the AI feels the protein walls and navigates the solvent channel without physical hallucinations.
Your Manufacturing Blueprint
We don't just deliver a SMILES string. We provide a complete Design-to-Drug package that allows you to start synthesis immediately or hand off to a CRO with zero friction.
Synthesis Manifest (JSON/YAML)
We deliver a Manufacturing Blueprint for every Linker candidate. This file includes a precise Bill of Materials and a step by step Reaction Protocol.
3D Digital Twin (.PDB/.SDF)
We export fully posed Ternary Complexes. These files act as geometric proof, embedding 3D coordinates, protonation states adjusted for pH 7.4, and bond order perception so they render perfectly in PyMOL, MOE, or Schrödinger Maestro.
Quantitative Data Sheet
We deliver a Confidence Report that breaks down the physicochemical logic behind the design. This includes our calculated MM/GBSA Binding Free Energy, the Cooperativity Index, and a comprehensive ADMET profile (TPSA, LogP).
Conformational Clusters
We deliver the Top 3 Conformational Clusters for high-confidence predictions. This allows you to visualize the Entropic Cost. If the clusters are identical, the linker is rigid and ideal. If they vary significantly, it's floppy.
CRO Ready
You receive a Design-to-Drug package that can be forwarded directly to your external partners, eliminating the need for them to spend weeks on route scouting and effectively cutting the Design-Make-Test cycle time by 30–40%.
Compatible with your Lab Stack
Our API connects directly to your existing Electronic Lab Notebooks and cloud data lakes, enhancing your current workflow with predictive intelligence.
