Computational techniques applied to drug discovery have gained considerable popularity
for their ability to filter potentially active drugs from inactive ones, reducing the time scale …

Highlights•Drug-target binding kinetics contribute to drug efficacy.•Many molecular dynamics
approaches to studying binding kinetics have been reported.•High quality datasets enable …

Introduction For rational drug design, it is crucial to understand the receptor-drug binding
processes and mechanisms. A new era for the use of computer simulations in predicting …

Ligand residence times and binding rates have been found to be useful quantities to
consider during drug design. The underlying structural and dynamic determinants of these …

Drug discovery is expensive and high-risk. Its main reasons of failure are lack of efficacy and
toxicity of a drug candidate. Binding affinity for the biological target has been usually …

In the current era of high-throughput drug discovery and development, molecular modeling
has become an indispensable tool for identifying, optimizing and prioritizing small-molecule …

Kinetic properties may serve as critical differentiators and predictors of drug efficacy and
safety, in addition to the traditionally focused binding affinity. However the quantitative …

The prediction of drug–target binding and unbinding kinetics that occur on time scales
between milliseconds and several hours is a prime challenge for biased molecular …

Introduction Drug-binding kinetics has been increasingly recognized as an important factor
to be considered in drug discovery. Long residence time could prolong the action of some …

Computational studies play an increasingly important role in chemistry and biophysics,
mainly thanks to improvements in hardware and algorithms. In drug discovery and …