Journal ArticleDOI
Molecular Identification Number for Substructure Searches.
TLDR
In this article, a method for producing molecular identification numbers for hydrogen-depleted organic structures from the eigenvalues of a connectivity matrix is presented, and the method can also be used to identify which atoms belong to each of the substructures of a disconnected main structure.Abstract:
A method for producing molecular identification numbers for hydrogen-depleted organic structures from the eigenvalues of a connectivity matrix is presented. Over 20000 structures have been successfully tested, and the method can also be used produce a unique numbering for the atoms in a structure and to identify which atoms belong to each of the substructures of a disconnected main structureread more
Citations
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Generation of a set of simple, interpretable ADMET rules of thumb.
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Strategic pooling of compounds for high-throughput screening.
TL;DR: It is suggested that careful selection of compounds to be pooled together is necessary in order to reduce the risk of reactivity between compounds within the pools.
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Combinatorial informatics in the post-genomics era
TL;DR: Key to the success of this strategy is an integrated suite of chemi-informatics applications that can allow the rapid and directed optimization of chemical compounds with drug-like properties using 'just-in-time' combinatorial chemical synthesis.
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Classification of kinase inhibitors using BCUT descriptors.
TL;DR: Comparison with other descriptor types such as two-dimensional fingerprints and three-dimensional pharmacophore-based descriptors allows us to gain an insight into the level of information contained within the BCUTs.
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Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium
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References
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Journal ArticleDOI
Molecular identification number for substructure searches
TL;DR: A method for producing molecular identification numbers for hydrogen-depleted organic structures from the eigenvalues of a connectivity matrix is presented.