Derivation of structure–kinetics relationships can help rational design and development of
new small-molecule drug candidates with desired residence times. Efforts are now being …

Biomolecular binding kinetics including the association (k on) and dissociation (k off) rates
are critical parameters for therapeutic design of small-molecule drugs, peptides, and …

There is growing consensus that the optimization of the kinetic parameters for drug–protein
binding leads to improved drug efficacy. Therefore, computational methods have been …

Highlights•The interplay of kinetic rates and binding affinity is essential in drug
design/discovery.•Examples of linear correlations between kinetic rates and binding affinity …

One of the unaddressed challenges in drug discovery is that drug potency determined in
vitro is not a reliable indicator of drug activity in vivo. Accumulated evidence suggests that in …

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 …

Introduction Drug–target thermodynamic and kinetic information have perennially important
roles in drug design. The prediction of protein–ligand unbinding, which can provide …

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 …

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 …

Ligand–target residence time is emerging as a key drug discovery parameter because it can
reliably predict drug efficacy in vivo. Experimental approaches to binding and unbinding …