Literature DB >> 1665509

Automatic search for maximum similarity between molecular electrostatic potential distributions.

F Manaut1, F Sanz, J José, M Milesi.   

Abstract

A new computer program has been developed to automatically obtain the relative position of two molecules in which the similarity between molecular electrostatic-potential distributions is greatest. These distributions are considered in a volume around the molecules, and the similarity is measured by the Spearman rank coefficient. The program has been tested using several pairs of molecules: water vs. water; phenylethylamine and phenylpropylamine vs. benzylamine; and methotrexate vs. dihydrofolic acid.

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Year:  1991        PMID： 1665509     DOI： 10.1007/bf00126669

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  2 in total

1.  Theoretical studies of the mechanism of the action of the neurohypophyseal hormones. I. Molecular electrostatic potential (MEP) and molecular electrostatic field (MEF) maps of some vasopressin analogues.

Authors:  A Liwo; A Tempczyk; Z Grzonka
Journal:  J Comput Aided Mol Des       Date:  1989-09       Impact factor: 3.686

2.  Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 A resolution. II. Environment of bound NADPH and implications for catalysis.

Authors:  D J Filman; J T Bolin; D A Matthews; J Kraut
Journal:  J Biol Chem       Date:  1982-11-25       Impact factor: 5.157
  2 in total
  6 in total

1.  Pharmacophore identification by molecular modeling and chemometrics: the case of HMG-CoA reductase inhibitors.

Authors:  U Cosentino; G Moro; D Pitea; S Scolastico; R Todeschini; C Scolastico
Journal:  J Comput Aided Mol Des       Date:  1992-02       Impact factor: 3.686

2.  BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization.

Authors:  Toni Rönkkö; Anu J Tervo; Jussi Parkkinen; Antti Poso
Journal:  J Comput Aided Mol Des       Date:  2006-07-20       Impact factor: 3.686

3.  A hydrophobic similarity analysis of solvation effects on nucleic acid bases.

Authors:  Jordi Muñoz-Muriedas; Xavier Barril; José María López; Modesto Orozco; Francisco Javier Luque
Journal:  J Mol Model       Date:  2006-09-21       Impact factor: 1.810

4.  Similarity searching in files of three-dimensional chemical structures: representation and searching of molecular electrostatic potentials using field-graphs.

Authors:  D A Thorner; P Willett; P M Wright; R Taylor
Journal:  J Comput Aided Mol Des       Date:  1997-03       Impact factor: 3.686

5.  Different approaches toward an automatic structural alignment of drug molecules: applications to sterol mimics, thrombin and thermolysin inhibitors.

Authors:  G Klebe; T Mietzner; F Weber
Journal:  J Comput Aided Mol Des       Date:  1994-12       Impact factor: 3.686

6.  MEPSIM: a computational package for analysis and comparison of molecular electrostatic potentials.

Authors:  F Sanz; F Manaut; J Rodríguez; E Lozoya; E López-de-Briñas
Journal:  J Comput Aided Mol Des       Date:  1993-06       Impact factor: 3.686
  6 in total

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