Hit discovery technologies range from traditional high-throughput screening to affinity
selection of large libraries, fragment-based techniques and computer-aided de novo design …

Fragment-based drug discovery (FBDD) represents a logical and efficient approach to lead
discovery and optimisation. It can draw on structural, biophysical and biochemical data …

Eight docking programs (DOCK, FLEXX, FRED, GLIDE, GOLD, SLIDE, SURFLEX, and QXP)
that can be used for either single‐ligand docking or database screening have been …

A thorough evaluation of some of the most advanced docking and scoring methods currently
available is described, and guidelines for the choice of an appropriate protocol for docking …

The presence of water molecules plays an important role in the accuracy of ligand− protein
docking predictions. Comprehensive docking simulations have been performed on a large …

Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating
the need for robotics, reagent acquisition or production, and compound storage facilities …

Receptor-based virtual screening has become a viable source of novel leads in the
pharmaceutical industry. The rapidly growing availability of structural information across …

Fragment-based lead discovery constructs drug leads from small molecular fragments. In
theory, this is a highly efficient method for drug discovery, and the technique has become …

Inosine monophosphate dehydrogenase (IMPDH) is a key enzyme of de novo purine
nucleotide biosynthesis and is viewed as an important target in the quest for discovery of …

Scoring functions play an essential role in structure-based virtual screening. They are
required to guide the docking of candidate compounds to structures of receptor binding …