MolGenie’s core business is the development of novel small‑molecule drug candidates by using and developing proprietary machine‑learning technologies for drug discovery and data analytics, combined with consulting services in life sciences and information technologies. Thus, through new and proprietary AI based methods we are extracting relevant structure activity from text and images of patents, databases and scientific publications. In particular, we are unlocking new chemistry spaces for drug discovery by selecting entirely new scaffolds with so far unknown tricyclic ring systems that are connected to and can be generated by established chemical reaction transforms. Using these rules and based on smart data extraction of proprietary structure-property-relationship datasets and 3D protein structures we design and synthesize molecules that realize desired functions, providing the foundation for a broad intellectual property estate.
Our compound design process includes 3 principal design stages:
First, pharmacophoric fingerprints are generated for a desired biological activity profile by 2 possible mechanisms:
– the protein fold and binding pocket is identified and a complementary imprint is calculated, holding properties, such as charge, polarizability, etc.
– alternatively, known structure-activity relationships (SAR) from known biologically active molecules are used to create flexible 2D or 3D pharmacophoric fingerprints.Second, molecules that satisfy the needs of the binding pocket or the SAR pharmacophores are designed – this includes the selection of intellectual property generating chemistries and building blocks from large libraries of chemical reaction transforms.
Third, molecules that have a good predicted bioavailability, solubility and managed metabolic stability are selected from the space of molecules designed in the second step. Furthermore, a broad screening for potential side and off-target effects is performed, excluding molecules with unwanted properties.
We have selected several high-value “hot” drug targets, aiming at the generation intellectual property on drug-like and selective small molecules that exhibit a clear structure-activity relationship and have the promise of good tolerability and oral bioavailability. These projects are conducted in collaboration with biotech partners like Actyon Discovery Inc., suitable contract research organizations and university biology laboratories specializing on disease models of interest.