Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

The development of therapies for the treatment of neurological cancer faces a number of
major challenges including the synthesis of small molecule agents that can penetrate the …

ChEMBL is a large, open-access bioactivity database (https://www. ebi. ac. uk/chembl),
previously described in the 2012, 2014 and 2017 Nucleic Acids Research Database Issues …

Calculations of ligand binding free energies and kinetic rates are important for drug design.
However, such tasks have proven challenging in computational chemistry and biophysics …

Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

Binding kinetic parameters can be correlated with drug efficacy, which in recent years led to
the development of various computational methods for predicting binding kinetic rates and …

With rapid advances in computer algorithms and hardware, fast and accurate virtual
screening has led to a drastic acceleration in selecting potent small molecules as drug …

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 …

Drug action is inherently multiscale: it connects molecular interactions to emergent
properties at cellular and larger scales. Simulation techniques at each of these different …

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