Literature DB >> 2279011

Lipophilicity force field profile: an expressive visualization of the lipophilicity molecular potential gradient.

F Croizet1, M H Langlois, J P Dubost, P Braquet, E Audry, P Dallet, J C Colleter.   

Abstract

This paper proposes a new tool that allows us to see the following in the same frame: (1) 3D geometrical features of a molecule, and (2) pseudo-3D representation of the lipophilicity molecular potential. It thus becomes very easy to compare the lipophilicity molecular potential gradient of different molecules having the same pharmacological properties. An example of two structurally dissimilar anti-PAF molecules is given.

Entities:  

Mesh：

Substances：

Year:  1990        PMID： 2279011     DOI： 10.1016/0263-7855(90)80056-l

Source DB:  PubMed          Journal:  J Mol Graph        ISSN： 0263-7855


  7 in total

1.  Hydrophobic molecular similarity from MST fractional contributions to the octanol/water partition coefficient.

Authors:  Jordi Muñoz-Muriedas; Samantha Perspicace; Nuria Bech; Salvatore Guccione; Modesto Orozco; F Javier Luque
Journal:  J Comput Aided Mol Des       Date:  2005-06       Impact factor: 3.686

2.  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

3.  Modeling lipophilicity from the distribution of electrostatic potential on a molecular surface.

Authors:  Q Du; G A Arteca
Journal:  J Comput Aided Mol Des       Date:  1996-04       Impact factor: 3.686

4.  Heuristic lipophilicity potential for computer-aided rational drug design.

Authors:  Q Du; G A Arteca; P G Mezey
Journal:  J Comput Aided Mol Des       Date:  1997-09       Impact factor: 3.686

5.  A new approach to analysis and display of local lipophilicity/hydrophilicity mapped on molecular surfaces.

Authors:  W Heiden; G Moeckel; J Brickmann
Journal:  J Comput Aided Mol Des       Date:  1993-10       Impact factor: 3.686

6.  A Monte Carlo pharmacophore generation procedure: application to the human PAF receptor.

Authors:  E E Hodgkin; A Miller; M Whittaker
Journal:  J Comput Aided Mol Des       Date:  1993-10       Impact factor: 3.686

7.  Heuristic lipophilicity potential for computer-aided rational drug design: optimizations of screening functions and parameters.

Authors:  Q Du; P G Mezey
Journal:  J Comput Aided Mol Des       Date:  1998-09       Impact factor: 3.686
  7 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.