Abstract: A method includes converting, by a generative network, an input into a latent vector representation of a sample chemical compound, wherein the input is one of an order-dependent representation of the sample chemical compound and a molecular graph representation of the sample chemical compound; determining, by an output neural network, one or more properties of the sample chemical compound based on the latent vector representation of the sample chemical compound; performing, by the output neural network, an optimization routine to select a candidate latent vector representation from among a plurality of latent vector representations based on the latent vector representation of the sample chemical compound, wherein the plurality of latent vector representations includes the latent vector representation of the sample chemical compound; and identifying, by the output neural network, a candidate chemical compound based on the candidate latent vector representation.

Abstract: A method includes generating a graph of a chemical compound based on at least one of an order-dependent representation of the chemical compound and a molecular graph representation of the chemical compound, encoding the graph based on an adjacency matrix of a graph convolutional neural network (GCN), an activation function of the GCN, and one or more weights of the GCN to generate a latent vector representation of the chemical compound, and decoding the latent vector representation based on a plurality of hidden states of a neural network (NN) to generate a reproduced order-dependent representation of the chemical compound.

Abstract: A method includes identifying, using one or more processors, a first plurality of fragments of a first structure graph representing a first chemical compound, and generating, using the one or more processors, a first plurality of subgraphs of the first structure graph based on the first plurality of fragments. The method includes generating, using the one or more processors, a first plurality of nodes based on the first plurality of subgraphs. The method includes arranging, using the one or more processors, the first plurality of nodes based on a number of the first plurality of fragments associated with each of the first plurality of subgraphs. The method includes connecting, using the one or more processors, the first plurality of nodes using a first plurality of edges and based on one or more reduced graph rules.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

Abstract: A compound of Formula I in free or salt or solvate form, where R1, R2, R3, R4, R5, R6, R7, R8, R9, R10 and R11 have the meanings as indicated in the specification, is useful for treating diseases which respond to the blockade of the epithelial sodium channel. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.