Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …

The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

Molecular docking computationally predicts the conformation of a small molecule when
binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline …

The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

The drug discovery process has been deeply transformed recently by the use of
computational ligand‐based or structure‐based methods, helping the lead compounds …

Detailed knowledge of how molecules recognize interaction partners and of the
conformational preferences of biomacromolecules is pivotal for understanding biochemical …

Docking tools to predict whether and how a small molecule binds to a target can be applied
if a structural model of such target is available. The reliability of docking depends, however …

Motivation: Accurately predicting the binding affinities of large sets of diverse protein–ligand
complexes is an extremely challenging task. The scoring functions that attempt such …

Molecular docking is a widely-used computational tool for the study of molecular recognition,
which aims to predict the binding mode and binding affinity of a complex formed by two or …

Understanding the underlying physics of the binding of small-molecule ligands to protein
active sites is a key objective of computational chemistry and biology. It is widely believed …