Insilico Medicine IP Limited

Described herein are NLRP3 inflammasome inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with NLRP3 inflammasome pathway.

A computer-implemented method may use a neural network-based language model for generating a 3D structure of a molecule conditioned by atomic connectivity or a binding of the molecule with a target protein pocket. The language model may be trained with the large-scale training data set to obtain a pre-trained language model, wherein the pre-trained language model may be trained to generate the 3D structures of molecules and/or protein pockets. The pre-trained language model may be trained with the finetuning training data to obtain a finetuned language model capable of at least one of: generating 3D structures of molecules capable of binding to the target protein pockets or generating 3D structures of molecules bound in the target protein pockets or generating 3D structures of the target protein pockets. The trained language model capable of generating the 3D structure of a generated molecule that binds with the protein pocket.

A method for training a model to estimate synthetic accessibility may be provided. A retrosynthesis-related synthetic accessibility model may be provided. A molecular structures database may be accessed. At least one molecular structure may be obtained from the molecular structures database with the model. The at least one molecular structure may be virtually sliced into synthon-like fragments with the model. A frequency of the synthon-like fragments in natural molecules may be determined with the model. Molecular descriptors for the synthon-like fragments may be calculated with the model. An aggregated synthetic accessibility score for the synthon-like fragments may be determined with the model. The aggregated synthetic accessibility score for the synthon-like fragments may be stored in a database for the model.

A TNIK and/or MAP4K4 kinase inhibitor can include: Formula A, derivative, prodrug, salt, stereoisomer, tautomer polymorph, or solvate thereof, or having chirality at any chiral center, wherein: ring 1 is an aromatic ring with or without hetero atoms; ring 2 is a hetero aromatic ring; ring 3 includes at least one hetero aromatic ring and optionally at least one cycloaliphatic ring fused with the at least one hetero aromatic ring; ring 4 is an aromatic ring with or without hetero atoms; Y is a bond or a linker; Y 1 is a linker; each n is independently 0, 1, or 2; each o is independently 0, 1, 2, 3, 4, or 5; each R 1 , R 6 , R 11 , and R 12 is independently a substituent; and R A is a ring structure, straight aliphatics, or branched aliphatics, which can be substituted or unsubstituted, any with or without hetero atoms.

Provided herein are compounds, pharmaceutical compositions, and methods for treating a SARS-CoV-2 infection.

Described herein are PHD inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of anemia.

Provided for compounds and methods for modulating or inhibiting CBL-B.

In some aspects, the present disclosure describes a method of sampling a ligand. In some embodiments, the method comprises receiving a target descriptor. In some embodiments, the method comprises generating, in an engineered chemical space, a latent descriptor, based at least in part on the target descriptor. In some embodiments, the method comprises generating a ligand descriptor, based at least in part on the latent descriptor.

Provided are FGFR2 and FGFR3 inhibitors of Formula (I) and pharmaceutical compositions comprising said inhibitors. The compounds and compositions are useful for the treatment of a disease or disorder associated with FGFR2 and/or FGFR3.

Described herein are KIF18A inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with KIF18A.