Protein-ligand interaction prediction: an improved chemogenomics approach.

ABSTRACT:

Motivation

Predicting interactions between small molecules and proteins is a crucial step to decipher many biological processes, and plays a critical role in drug discovery. When no detailed 3D structure of the protein target is available, ligand-based virtual screening allows the construction of predictive models by learning to discriminate known ligands from non-ligands. However, the accuracy of ligand-based models quickly degrades when the number of known ligands decreases, and in particular the approach is not applicable for orphan receptors with no known ligand.

Results

We propose a systematic method to predict ligand-protein interactions, even for targets with no known 3D structure and few or no known ligands. Following the recent chemogenomics trend, we adopt a cross-

SUBMITTER: Jacob L 

PROVIDER: S-EPMC2553441 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature