Machine learning and similarity-based virtual screening techniques

Abstract

Ligand-based virtual compound screening utilizes molecular similarity information. On the basis of calculated molecular similarity values, compounds are predicted to have a biological activity similar to known reference molecules. Approaches for ligand-based virtual screening can essentially be divided into similarity search and compound classification methods. For compound classification and database ranking, machine-learning approaches have become increasingly popular. A brief description of the ligand-based virtual screening field is provided and selected recent developments are discussed. Ligand-based virtual screening 136 Recent developments 139 Conclusion 144