Literature DB >> 10850784

Intermolecular accessibility: the meaning of molecular connectivity

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Abstract

The molecular connectivity indices are shown to be the numerical possibilities of a molecule encountering another identical molecule, derived from the bond accessibilites of each. The meaning of the delta values and the significance of all suppressed X-H bonds is described. A new concept of the meaning of molecular connectivity, built around bimolecular encounter accessibility, is presented.

Year:  2000        PMID： 10850784     DOI： 10.1021/ci990135s

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  9 in total

1.  The nature of topological parameters. I. Are topological parameters 'fundamental properties'?

Authors:  Marvin Charton
Journal:  J Comput Aided Mol Des       Date:  2003 Feb-Apr       Impact factor: 3.686

2.  Prediction of standard Gibbs energies of the transfer of peptide anions from aqueous solution to nitrobenzene based on support vector machine and the heuristic method.

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Journal:  J Comput Aided Mol Des       Date:  2006-04-19       Impact factor: 3.686

3.  Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review.

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Journal:  Crit Rev Environ Sci Technol       Date:  2015-06-18       Impact factor: 12.561

4.  Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application.

Authors:  Yovani Marrero-Ponce; Oscar Martínez Santiago; Yoan Martínez López; Stephen J Barigye; Francisco Torrens
Journal:  J Comput Aided Mol Des       Date:  2012-11-04       Impact factor: 3.686

5.  Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms.

Authors:  Oscar Martínez-Santiago; Yovani Marrero-Ponce; Stephen J Barigye; Huong Le Thi Thu; F Javier Torres; Cesar H Zambrano; Jorge L Muñiz Olite; Maykel Cruz-Monteagudo; Ricardo Vivas-Reyes; Liliana Vázquez Infante; Luis M Artiles Martínez
Journal:  Int J Mol Sci       Date:  2016-05-27       Impact factor: 5.923

6.  A skin permeability model of insulin in the presence of chemical penetration enhancer.

Authors:  K M Yerramsetty; B J Neely; S V Madihally; K A M Gasem
Journal:  Int J Pharm       Date:  2009-12-21       Impact factor: 5.875

7.  Free energy force field (FEFF) 3D-QSAR analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors.

Authors:  O A Santos-Filho; R K Mishra; A J Hopfinger
Journal:  J Comput Aided Mol Des       Date:  2001-09       Impact factor: 3.686

8.  QSAR analysis of the inhibition of recombinant CYP 3A4 activity by structurally diverse compounds using a genetic algorithm-combined partial least squares method.

Authors:  Suchada Wanchana; Fumiyoshi Yamashita; Mitsuru Hashida
Journal:  Pharm Res       Date:  2003-09       Impact factor: 4.200

9.  An alphabetic code based atomic level molecular similarity search in databases.

Authors:  Nallusamy Saranya; Samuel Selvaraj
Journal:  Bioinformation       Date:  2012-06-16
  9 in total

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