The knowledge about to which biomolecules a small molecule binds is highly valuable in
the drug development process. Although analytical methods to dissect ligand-binding …

Protein–ligand (PL) interactions play a key role in many life processes such as molecular
recognition, molecular binding, signal transmission, and cell metabolism. Examples of …

Highlights•Mixed solvent dynamics can characterise what will bind to a site on a
protein.•Dynamic docking approaches can allow for protein flexibility in ligand …

Prediction of protein-ligand binding affinities is crucial for computational drug discovery. A
number of deep learning approaches have been developed in recent years to improve the …

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 …

Recognizing the recent developments and applications of free energy methods, the Journal
of Chemical Information and Modeling extended an open invitation to the computational …

A number of challenging computational problems arise in the field of structure-based drug
design, including the estimation of ligand binding affinity and the de novo design of novel …

Drug discovery is a costly and time-consuming process that is critically dependent on the
identification of disease-modifying proteins that can be targeted with high affinity and …

Software to more rapidly and accurately predict protein–ligand binding affinities is of high
interest for early-stage drug discovery, and physics-based methods are among the most …

In the last three decades, protein and nucleic acid structure determination and
comprehension of the mechanisms, leading to their physiological and pathological …