Beilstein J. Org. Chem.2016,12, 2694–2718, doi:10.3762/bjoc.12.267
methods are discussed. Advances in virtual high-throughput screening, protein structure prediction methods, protein–ligand docking, pharmacophore modeling and QSAR techniques are reviewed.
Keywords: ADME; computer-aided drug design; docking; free energy; high-throughput screening; LBDD; lead optimization
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Graphical Abstract
Figure 1:
Schematic representation of a computer-aided drug discovery (CADD) pipeline. CADD methods are broad...