Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

Flexible modeling of the protein–ligand complex structure is a fundamental challenge for in
silico drug development. Recent studies have improved commonly used docking tools by …

Structure-based drug design (SBDD), which utilizes the three-dimensional geometry of
proteins to identify potential drug candidates, is becoming increasingly vital in drug …

Computationally generating new synthetically accessible compounds with high affinity and
low toxicity is a great challenge in drug design. Machine learning models beyond …

Molecular docking, a key technique in structure-based drug design, plays pivotal roles in
protein–ligand interaction modeling, hit identification and optimization, in which accurate …

Drug development is a wide scientific field that faces many challenges these days. Among
them are extremely high development costs, long development times, and a small number of …

Conspectus Molecular docking, also termed ligand docking (LD), is a pivotal element of
structure-based virtual screening (SBVS) used to predict the binding conformations and …

Abstract Structure‐based drug design is a widely applied approach in the discovery of new
lead compounds for known therapeutic targets. In most structure‐based drug design …

The expertise accumulated in deep neural network-based structure prediction has been
widely transferred to the field of protein–ligand binding pose prediction, thus leading to the …