Literature DB >> 8377024

Use of the hydrogen bond potential function in a comparative molecular field analysis (CoMFA) on a set of benzodiazepines.

K H Kim1, G Greco, E Novellino, C Silipo, A Vittoria.   

Abstract

The results of the GRID-Comparative Molecular Field Analysis (CoMFA) were compared with those of the SYBYL-CoMFA in a study of benzodiazepines. The results demonstrate that the hydrogen bonding function using the GRID H2O probe in a CoMFA can successfully describe the hydrophobic effects of substituents without any bias or preconcept of their effects in the development.

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Year:  1993        PMID： 8377024     DOI： 10.1007/bf00125502

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


  7 in total

1.  Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.

Authors:  R D Cramer; D E Patterson; J D Bunce
Journal:  J Am Chem Soc       Date:  1988-08-01       Impact factor: 15.419

2.  A computational procedure for determining energetically favorable binding sites on biologically important macromolecules.

Authors:  P J Goodford
Journal:  J Med Chem       Date:  1985-07       Impact factor: 7.446

3.  Direct prediction of dissociation constants (pKa's) of clonidine-like imidazolines, 2-substituted imidazoles, and 1-methyl-2-substituted-imidazoles from 3D structures using a comparative molecular field analysis (CoMFA) approach.

Authors:  K H Kim; Y C Martin
Journal:  J Med Chem       Date:  1991-07       Impact factor: 7.446

4.  Synthetic and computer-assisted analyses of the pharmacophore for the benzodiazepine receptor inverse agonist site.

Authors:  M S Allen; Y C Tan; M L Trudell; K Narayanan; L R Schindler; M J Martin; C Schultz; T J Hagen; K F Koehler; P W Codding
Journal:  J Med Chem       Date:  1990-09       Impact factor: 7.446

5.  New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure.

Authors:  D N Boobbyer; P J Goodford; P M McWhinnie; R C Wade
Journal:  J Med Chem       Date:  1989-05       Impact factor: 7.446

6.  Synthesis, ligand binding, QSAR, and CoMFA study of 3 beta-(p-substituted phenyl)tropane-2 beta-carboxylic acid methyl esters.

Authors:  F I Carroll; Y G Gao; M A Rahman; P Abraham; K Parham; A H Lewin; J W Boja; M J Kuhar
Journal:  J Med Chem       Date:  1991-09       Impact factor: 7.446

7.  Comparative molecular field analysis of some clodronic acid esters.

Authors:  J P Björkroth; T A Pakkanen; J Lindroos; E Pohjala; H Hanhijärvi; L Laurén; R Hannuniemi; A Juhakoski; K Kippo; T Kleimola
Journal:  J Med Chem       Date:  1991-08       Impact factor: 7.446
  7 in total
  6 in total

1.  Thermodynamic aspects of hydrophobicity and biological QSAR.

Authors:  K H Kim
Journal:  J Comput Aided Mol Des       Date:  2001-04       Impact factor: 3.686

2.  The continuous molecular fields approach to building 3D-QSAR models.

Authors:  Igor I Baskin; Nelly I Zhokhova
Journal:  J Comput Aided Mol Des       Date:  2013-05-30       Impact factor: 3.686

3.  Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application.

Authors:  D B Turner; P Willett; A M Ferguson; T Heritage
Journal:  J Comput Aided Mol Des       Date:  1997-07       Impact factor: 3.686

4.  A new procedure for improving the predictiveness of CoMFA models and its application to a set of dihydrofolate reductase inhibitors.

Authors:  R T Kroemer; P Hecht
Journal:  J Comput Aided Mol Des       Date:  1995-10       Impact factor: 3.686

5.  Calculation of hydrophobic parameters directly from three-dimensional structures using comparative molecular field analysis.

Authors:  K H Kim
Journal:  J Comput Aided Mol Des       Date:  1995-08       Impact factor: 3.686

Review 6.  An overview on GPCRs and drug discovery: structure-based drug design and structural biology on GPCRs.

Authors:  Kenneth Lundstrom
Journal:  Methods Mol Biol       Date:  2009
  6 in total

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