Add to ORKGOrganic chemical structures are represented by binary vectors that contain information about presence or absence of 1365 substructures. The guiding ideas for selecting this set of substruc-tures are described and examples are given. Software SubMat has been developed for a fast and flexible computation of binary substructure descriptors from molecular structures. Exam-ples from structure similarity searches demonstrate the performance of representing organic che-mical structures by the described set of substructures
In this paper we study the problem of classifying chemical compound datasets. We present an algorit...
In recent years the development of computational techniques that build models to correctly assign ch...
A direct link between the names and structures of compounds and the functional groups contained with...
Organic chemical structures are represented by binary vectors that contain information about presenc...
Substructure mining is a well-established technique used frequently in drug discovery. Its aim is to...
A large set of more than 3 million molecules was processed to find all the organic substituents cont...
Substructure is a Java tool to calculate pairwise similarities of small-molecule compounds. The prog...
A method based on the determination of maximum common substructures is applied for the generation of...
Information about the unknown chemical structure of an organic compound can be obtained by comparing...
Abstract—Computational techniques that build models to correctly assign chemical compounds to variou...
An approach for molecular similarity/substructure searching based on structural hierarchy matching i...
AbstractSoftware to interpret tandem mass spectra, entitled Method for Analyzing Patterns in Spectra...
The ability to identify interesting and repetitive substructures is an essential compo-nent to disco...
Comparing the infrared spectrum of a compound whose chemical structure is unknown with the spectra o...
Chemical information theory and molecular structure searching have long been used as computational a...
In this paper we study the problem of classifying chemical compound datasets. We present an algorit...
In recent years the development of computational techniques that build models to correctly assign ch...
A direct link between the names and structures of compounds and the functional groups contained with...
Organic chemical structures are represented by binary vectors that contain information about presenc...
Substructure mining is a well-established technique used frequently in drug discovery. Its aim is to...
A large set of more than 3 million molecules was processed to find all the organic substituents cont...
Substructure is a Java tool to calculate pairwise similarities of small-molecule compounds. The prog...
A method based on the determination of maximum common substructures is applied for the generation of...
Information about the unknown chemical structure of an organic compound can be obtained by comparing...
Abstract—Computational techniques that build models to correctly assign chemical compounds to variou...
An approach for molecular similarity/substructure searching based on structural hierarchy matching i...
AbstractSoftware to interpret tandem mass spectra, entitled Method for Analyzing Patterns in Spectra...
The ability to identify interesting and repetitive substructures is an essential compo-nent to disco...
Comparing the infrared spectrum of a compound whose chemical structure is unknown with the spectra o...
Chemical information theory and molecular structure searching have long been used as computational a...
In this paper we study the problem of classifying chemical compound datasets. We present an algorit...
In recent years the development of computational techniques that build models to correctly assign ch...
A direct link between the names and structures of compounds and the functional groups contained with...