With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

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 …

Understanding the ruling principles whereby protein receptors recognize, interact, and
associate with molecular substrates and inhibitors is of paramount importance in drug …

The binding of small molecule ligands to large protein targets is central to numerous
biological processes. The accurate prediction of the binding modes between the ligand and …

Protein–small molecule docking algorithms provide a means to model the structure of
protein–small molecule complexes in structural detail and play an important role in drug …

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

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 …

Protein− ligand interaction fingerprints have been used to postprocess docking poses of
three ligand data sets: a set of 40 low-molecular-weight compounds from the Protein Data …

Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …

Recently, the combination of state-of-the-art molecular mechanical force fields with
continuum solvation models enables us to make relatively accurate predictions of both …