Ligand-based virtual screening using binary kernel discrimination
Beining Chen, Robert F. Harrison, Jérôme Hert, Chido Mpanhanga, Peter Willett, David J. Wilton · Molecular Simulation · 2005
This paper discusses the use of a machine-learning technique called binary kernel discrimination (BKD) for virtual screening in drug- and pesticide-discovery programmes. BKD is compared with several other ligand-based tools for virtual screening in databases of 2D structures represented by fragment bit-strings, and is shown to provide an effective, and reasonably efficient, way of prioritising compounds for biological screening.