Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …

Structured‐based drug design has traditionally relied on a single receptor structure as a
target for docking and screening studies. However, it has become increasingly clear that in …

Introduction: Molecular docking has become a popular method for virtual screening. Docking
small molecules to a rigid biological receptor is fast but could produce many false negatives …

Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

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 …

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

The process of hunt of a lead molecule is a long and a tedious process and one is often
demoralized by the endless possibilities one has to search through. Fortunately …

We present a comprehensive study of the performance of fast scoring functions for library
docking using the program FlexX as the docking engine. Four scoring functions, among …

Molecular docking is the key ingredient of virtual drug screening, a promising and cost-
effective approach for finding new drugs. A critical limitation of this approach is the …

Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …