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 …

Drug repositioning or repurposing is the process of discovering leading-edge indications for
authorized or declined/abandoned molecules for use in different diseases. This approach …

Fluorine incorporation is ideally suited to many NMR techniques, and incorporation of
fluorine into proteins and fragment libraries for drug discovery has become increasingly …

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 …

Protein–ligand binding affinity reflects the equilibrium thermodynamics of the protein–ligand
binding process. Binding/unbinding kinetics is the other side of the coin. Computational …

We present two methods to reveal protein–ligand unbinding mechanisms in biased
unbinding simulations by clustering trajectories into ensembles representing unbinding …

The past few years have seen increasing recognition of the importance of understanding
molecular binding kinetics. This has led to the development of myriad computational …

Machine learning (ML) has revolutionised the field of structure-based drug design (SBDD) in
recent years. During the training stage, ML techniques typically analyse large amounts of …

In silico prediction of the in vivo efficacy of siRNA ionizable-lipid nanoparticles is desirable
as it can save time and resources dedicated to wet-lab experimentation. This study aims to …

Accumulated evidence suggests that binding kinetic properties—especially dissociation rate
constant or drug-target residence time—are crucial factors affecting drug potency. However …