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 …

Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

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 …

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 …

Docking tools to predict whether and how a small molecule binds to a target can be applied
if a structural model of such target is available. The reliability of docking depends, however …

A novel scoring function to estimate protein− ligand binding affinities has been developed
and implemented as the Glide 4.0 XP scoring function and docking protocol. In addition to …

Motivation: Accurately predicting the binding affinities of large sets of diverse protein–ligand
complexes is an extremely challenging task. The scoring functions that attempt such …