Abstract

Understanding the interactions between protein receptor-ligand pairs is of great pharmaceutical interest for structure-based drug design. It has become apparent that identifying interesting ligand-receptor pairs by computational techniques can offer new insights into functional studies of uncharacterized proteins. More importantly, the matching protein families of ligands and their receptors make it possible more easily to identify the ligands of orphan receptors. Unfortunately, there are few literature reports of the problem of ligandreceptor pairs systematically. In this paper, we will focus on current silico approaches that have been applied for protein ligand-receptor pair prediction. More specifically examples of chemokine receptor-ligand pairs are provided to illustrate the successful application of computational methods for protein ligand-receptor pair research, in particular for current bottlenecks and future directions of this field are discussed finally.

Keywords: Ligand-receptor pair, binding energy, co-evolution, chemokine receptors