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

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 …

Highlights•Orally delivered drug products gradually continue to exceed the Rule-of-five on
Molecular Weight and clogP.•New predictive descriptors and tools, advanced chemistry and …

Highlights•Many new approaches to computing biomolecular binding kinetics developed
recently.•Enhanced sampling simulation methods permit long-time binding kinetics to be …

Drug-target residence times can impact drug efficacy and safety, and are therefore
increasingly being considered during lead optimization. For this purpose, computational …

The computational prediction of unbinding rate constants is presently an emerging topic in
drug design. However, the importance of predicting kinetic rates is not restricted to …

Systems pharmacology aims to holistically understand mechanisms of drug actions to
support drug discovery and clinical practice. Systems pharmacology modeling (SPM) is data …

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

Efficient prediction and ranking of small molecule binders by their kinetic (k on and k off) and
thermodynamic (Δ G) properties can be a valuable metric for drug lead optimization, as …

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 …