Scientific article
English

D-LogP: an alignment-free 3D description of local lipophilicity for QSAR studies

Published inMethods in molecular biology, vol. 275, p. 215-260
Publication date2004
Abstract

The major hurdle to overcome in the development of 3D-QSAR models using steric, electrostatic, or lipophilic "fields" is related to both conformation selection and subsequent suitable overlay (alignment) of compounds. Therefore, it is of some interest to provide a conformationally sensitive lipophilicity descriptor that is alignment-independent. In this chapter we describe the derivation and parametrization of a new descriptor called 3D-LogP and demonstrate both its conformational sensitivity and its effectiveness in QSAR analysis. The 3D-LogP descriptor provides such a representation in the form of a rapidly computable description of the local lipophilicity at points on a user-defined molecular surface.

Keywords
  • Computers
  • Molecular Conformation
  • Quantitative Structure-Activity Relationship
  • Software
Citation (ISO format)
GOMAR, J. et al. D-LogP: an alignment-free 3D description of local lipophilicity for QSAR studies. In: Methods in molecular biology, 2004, vol. 275, p. 215–260. doi: 10.1385/1-59259-802-1:215
Identifiers
Journal ISSN1064-3745
542views
0downloads

Technical informations

Creation06/08/2010 10:46:45
First validation06/08/2010 10:46:45
Update14/03/2023 15:56:22
Status update14/03/2023 15:56:22
Last indexation29/10/2024 16:20:43
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack