Abstract: A method for generating an object includes: providing a dataset having object data and condition data; processing the object data to obtain latent object data and latent object-condition data; processing the condition data to obtain latent condition data and latent condition-object data; processing the latent object data and the latent object-condition data to obtain generated object data; processing the latent condition data and latent condition-object data to obtain generated condition data; comparing the latent object-condition data to the latent condition-object data to determine a difference; processing the latent object data and latent condition data and one of the latent object-condition data or latent condition-object data to obtain a discriminator value; and selecting a selected object based on the generated object data.

Abstract: A method of inhibiting TNIK and/or MAP4K4 kinase can include: contacting the kinase with a compound of Formula A, 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; Y1 is a linker; each n is independently 0, 1, or 2; each o is independently 0. 1, 2, 3, 4, or 5; each R1, R6, R11, and R12 is independently a substituent; and RA is a ring structure, straight aliphatics, or branched aliphatics, which can be substituted or unsubstituted, any with or without hetero atoms.

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

Abstract: The disclosure provides for compounds and methods for modulating or inhibiting glutaminyl-peptide cyclotransferase-like protein (QPCTL). In one aspect, described herein are compounds of Formulas (I), (Ia), (Ib), (Iaa), (Iab), (Iba), (Ibb), (II), (IIa), (IIb), (IIaa) (IIab), (IIba), and (IIbb), stereoisomer thereof, or salts or solvates thereof. Further provided herein are methods of treating a disease or a condition comprising administering a compound of Formula (I), (Ia), (Ib), (Iaa), (Iab), (Iba), (Ibb), (II), (IIa), (IIb), (IIaa) (IIab), (IIba), or (IIbb), a stereoisomer thereof, or a salt or solvate thereof.

Abstract: The disclosure provides for compounds and methods for modulating or inhibiting TEAD. Further provided herein are pharmaceutical compositions comprising the TEAD inhibitors and methods of treatment using the TEAD inhibitors or the pharmaceutical compositions.

Abstract: Described herein are KAT6A inhibitors of Formula (Ia) and pharmaceutical compositions comprising said inhibitors.

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

Abstract: Described herein are PHD inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of inflammatory bowel disease.

Abstract: A scaffold-oriented line notation can include: a scaffold sequence of atom identifiers of a scaffold, the scaffold sequence includes at least one decoration marker or any number of decoration markers, each decoration marker being adjacent to an atom identifier of a linking atom of the scaffold; a decoration separator following a last atom identifier or a last decoration marker of the scaffold sequence; at least one decoration having at least one atom identifier in a line notation that defines a chemical structure of the chemical moiety of the decoration that is attached to the linking atom of the scaffold of the molecule; in the scaffold sequence, an order of the at least one decoration marker defines an order of the at least one decoration; in the at least one decoration, the first decoration follows the first decoration separator.

Abstract: Described herein are MAT2A inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with MAT2A.

Abstract: The proposed model is a Variational Autoencoder having a learnable prior that is parametrized with a Tensor Train (VAE-TTLP). The VAE-TTLP can be used to generate new objects, such as molecules, that have specific properties and that can have specific biological activity (when a molecule). The VAE-TTLP can be trained in a way with the Tensor Train so that the provided data may omit one or more properties of the object, and still result in an object with a desired property.

Abstract: The disclosure provides for compounds and methods for modulating or inhibiting glutaminyl-peptide cyclotransferase-like protein (QPCTL). In one aspect, described herein are compounds of Formulas (I), (Ia), (Ib), (Iaa), (Iab), (Iba), (Ibb), (II), (IIa), (IIb), (IIaa) (IIab), (IIba), and (IIbb), stereoisomer thereof, or salts or solvates thereof. Further provided herein are methods of treating a disease or a condition comprising administering a compound of Formula (I), (Ia), (Ib), (Iaa), (Iab), (Iba), (Ibb), (II), (IIa), (IIb), (IIaa) (IIab), (IIba), or (IIbb), a stereoisomer thereof, or a salt or solvate thereof.

Abstract: A TLR9 inhibitor includes a compound of general formula (I): wherein the meanings of the variables are explained in the specification, or a stereoisomeric form or a mixture of stereoisomeric forms, or pharmaceutically acceptable salts thereof. A pharmaceutical composition can include compounds of the invention, which can be used in a method for inhibiting TLR9 activity in vitro or in vivo. The method can be performed by administering the compound to a subject to inhibit TLR9 activity, which can be used to treat a disease or disorder associated with TLR9.

Abstract: 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; Y1 is a linker; each n is independently 0, 1, or 2; each o is independently 0, 1, 2, 3, 4, or 5; each R1, R6, R11, and R12 is independently a substituent; and RA is a ring structure, straight aliphatics, or branched aliphatics, which can be substituted or unsubstituted, any with or without hetero atoms.

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

Abstract: The disclosure provides for small molecules inhibitory compounds of ubiquitin specific protease 1 (USP1) and compositions comprising the same. The disclosure further provides methods for targeting ubiquitin specific protease 1 (USP1) and methods of treating diseases or disorders related to USP1, such as cancer.

Abstract: A method of inhibiting TNIK and/or MAP4K4 kinase can include: contacting the kinase with a compound of Formula A, 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; Y1 is a linker; each n is independently 0, 1, or 2; each o is independently 0, 1, 2, 3, 4, or 5; each R1, R6, R11, and R12 is independently a substituent; and RA is a ring structure, straight aliphatics, or branched aliphatics, which can be substituted or unsubstituted, any with or without hetero atoms.

Abstract: Described herein are PHD inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of inflammatory bowel disease.

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

Abstract: A method is provided for generating new objects having given properties, such as a specific bioactivity (e.g., binding with a specific protein). In some aspects, the method can include: (a) receiving objects (e.g., physical structures) and their properties (e.g., chemical properties, bioactivity properties, etc.) from a dataset; (b) providing the objects and their properties to a machine learning platform, wherein the machine learning platform outputs a trained model; and (c) the machine learning platform takes the trained model and a set of properties and outputs new objects with desired properties. The new objects are different from the received objects. In some aspects, the objects are molecular structures, such as potential active agents, such as small molecule drugs, biological agents, nucleic acids, proteins, antibodies, or other active agents with a desired or defined bioactivity (e.g., binding a specific protein, preferentially over other proteins).