Journal ArticleDOI
Distinguishing Atom Differences in a Molecular Graph Shape Index
TLDR
In this article, the size differences among heteroatoms and carbon atoms in different valence states are taken into account in the 2Kα shape index, which is calculated as a function of non-hydrogen atom count.Abstract:
The molecular shape index, previously described, has been extended to take into account the size differences among heteroatoms and carbon atoms in different valence states. In the algorithm for the shape index, 2K, calculated as a function of the non-hydrogen atom count, the count value of non-C sp3 atoms is modified by a term α. The value of α is derived from the covalent radius of an atom relative to the radius of C sp3. Several examples of the use of the atom-specified shape index, 2Kα, in biological studies are presented.read more
Citations
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Prediction of human intestinal absorption of drug compounds from molecular structure.
TL;DR: A nonlinear computational neural network model developed by using the genetic algorithm with a neural network fitness evaluator to estimate percent human intestinal absorption (%HIA) is an attractive alternative to experimental measurements.
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Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology
TL;DR: An accurate and generally applicable method for estimating aqueous solubilities for a diverse set of 1297 organic compounds based on multilinear regression and artificial neural network modeling was developed.
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Similarity Metrics for Ligands Reflecting the Similarity of the Target Proteins
TL;DR: In summary, similarity searching based on Unity 2D-fingerprints or Similog keys are found to be equally effective in the identification of molecules binding to the same target as the reference set.
Journal ArticleDOI
The connectivity index 25 years after.
TL;DR: This work reviews the developments following introduction of the connectivity indices as molecular descriptors in multiple linear regression analysis (MLRA) for structure-property-activity studies and discusses the results obtained with applications of the variable connectivity index.
References
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Journal ArticleDOI
A Shape Index from Molecular Graphs
TL;DR: In this article, a numerical index of molecular shape was derived from the graph of the non-hydrogen molecular skeleton, based on the count of 2-bond fragments in a graph relative to the maximum number possible in the isomeric star graph and the minimum number in the linear graph.
Journal ArticleDOI
Specific Anosmia: a Clue to the Olfactory Code
TL;DR: The fact that some people cannot detect the odour of isobutyric acid even though their sense of smell may be otherwise complete suggests that this substance, or a substance with molecules which are similar in size, shape and functional group, may represent a primary odour.
Journal ArticleDOI
Physiochemical-activity relations in practice. 1. A rational and self-consistent data bank.
TL;DR: A data bank of substituent constants of 26 ortho and 34 meta and para benzenoid substituents is presented for use in physicochemical-activity relations (PAR) studies.
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Binding of para-substituted phenyl glycosides to concanavalin a
TL;DR: Hammett relations are valid for α- D -glucosides and α-D -mannosides, and can be improved by considering inductive and mesomeric contributions of the substituents, and their relevance for the α - D -anomeric specificity, governed by a protein electrophile, is discussed.
Journal ArticleDOI
Design, synthesis, and correlation analysis of 7-substituted 4-hydroxyquinoline-3-carboxylic acids as inhibitors of cellular respiration.
TL;DR: Fifteen 7-substituted 4-hydroxyquinoline-3-carboxylic acids designed to minimize covariance between the physicochemical substituent parameters: pi, MR, and sigmap have been synthesized and evaluated for their ability to inhibit the respiration of Ehrlich ascites cells and malate dehydrogenase as an intracellular target enzyme model.