Predicting protein-ligand binding affinities using novel geometrical descriptors and machine-learning methods

J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):699-703. doi: 10.1021/ci034246+.

Abstract

Inspired by the concept of knowledge-based scoring functions, a new quantitative structure-activity relationship (QSAR) approach is introduced for scoring protein-ligand interactions. This approach considers that the strength of ligand binding is correlated with the nature of specific ligand/binding site atom pairs in a distance-dependent manner. In this technique, atom pair occurrence and distance-dependent atom pair features are used to generate an interaction score. Scoring and pattern recognition results obtained using Kernel PLS (partial least squares) modeling and a genetic algorithm-based feature selection method are discussed.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Artificial Intelligence*
  • Databases, Protein
  • Ligands
  • Nonlinear Dynamics
  • Predictive Value of Tests
  • Protein Binding
  • Proteins / chemistry*

Substances

  • Ligands
  • Proteins