5 results about "Synthon" patented technology

Embodiments of the present disclosure relate to modeling DEL data using factorized molecular representations (e.g., hierarchical single and double synthon building blocks), which leverages the hierarchical structure inherent to these molecules. Using factorized molecular representations, machine learning models are trained to learn the underlying binding affinity of compounds to targets and one or more covariates (e.g., loading / repeat noise). This results in machine learning models producing improved predictions in the form of higher enrichment scores that have good correlation with compound-target binding affinity.

This invention discloses a fluorine-containing unsaturated hydroxyindole compound, its preparation method, and its applications. Using (E)-3-nitromethylene hydroxyindole as the key synthon, it is synthesized via S... N A series of novel hydroxyindole derivatives were designed and constructed using the V-reaction, and their antibacterial activities were explored. The method for constructing fluorinated unsaturated hydroxyindole compounds obtained by this invention is of positive significance for promoting the synthesis and widespread application research of hydroxyindole compounds.

Embodiments of the disclosure involve modeling DEL data using factorized molecular representations (e.g., hierarchical mono-synthon and di-synthon building blocks), which capitalizes on the inherent hierarchical structure of these molecules. Using the factorized molecular representations, machine learning models are trained to learn latent binding affinity of compounds for targets and one or more covariates (e.g., load / replicate noise). This leads to improved predictions by the machine learning models in the form of higher enrichment scores, which are well-correlated with compound-target binding affinity.

The invention discloses a method for synthesizing a gem-difluoroolefin compound through conversion of alkane under catalysis of acridine. The gem-difluoroolefin is a multifunctional fluorine-containing synthon and is a core unit structure for improving performance in the fields of medicines, pesticides and materials. According to the method, an alpha-trifluoroolefin compound and various alkanes are taken as raw materials, and gem-difluoroallylation is directly realized under the conditions of acridine, alkali and illumination. The method has the advantages of simple preparation operation and wide substrate applicability, and contains various electron-withdrawing or electron-donating groups and various cyclic heterocyclic or non-heterocyclic alkanes. The method is mild in reaction condition, relatively high in yield and simple in subsequent treatment, and is a green chemical synthesis method with a relatively good application prospect.

The present invention relates to the field of asymmetric catalysis and organic synthesis, and specifically provides a general method for generating axial chirality by means of a chiral companion strategy. The features and concept of the method are: a chiral aromatic tertiary amine compound without a nitrogen chiral center is subjected to intramolecular chiral oxidation to induce the formation of a new aromatic tertiary amine N-oxide (NO) chiral center. Due to the structural rigidity of the chiral aromatic tertiary amine N-oxide compound, when the steric hindrance of different substituents Rb and Rs connected to ortho positions of an aromatic ring is relatively large, the rotation of the aromatic ring is hindered, and new rotation-hindered axial chirality is generated while an aromatic tertiary amine chiral N-oxide center is formed. By means of the method and by regulating the structural and functional characteristics of the different substituents Rb and Rs, various axial chiral ligands, chiral small-molecule catalysts, pharmaceutical and agrochemical intermediates, and chiral synthons can be prepared. The present invention has important scientific and application values for the design, synthesis, and application of chiral ligands, chiral catalysts, especially ligands and catalysts containing axial chirality, and chiral compounds having special functions.