Virtual Screening Methods
Jürgen Bajorath · Diversity Oriented Synthesis · 2013
This chapter is an overview of current computational compound screening methods. Introductory sections are followed by a discussion of relevant methodologies. Computational compound screening is commonly also referred to as in silico screening or virtual screening (VS). In VS, computational methods are applied to screen large compound databases for novel active compounds. The chapter explains the following concepts: basic virtual screening concepts, molecular similarity in virtual screening, spectrum of virtual screening approaches, docking, and similarity searching. Emphasis has been put on highlighting the conceptual diversity of ligand-based VS (LBVS) that is methodologically much more heterogeneous than structure-based VS (SBVS) and covers approaches of greatly varying design and complexity. The LBVS field can essentially be divided into similarity search and compound classification methods. It has been pointed out that machine learning plays an increasingly important role for LBVS.