Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Motivation: Molecular recognition between biological macromolecules and organic small
molecules plays an important role in various life processes. Both structural information and …

Although deep learning approaches have had tremendous success in image, video and
audio processing, computer vision, and speech recognition, their applications to three …

Although algebraic graph theory-based models have been widely applied in physical
modeling and molecular studies, they are typically incompetent in the analysis and …

The fast-growing body of experimental data on metalloenzymes and organometallic
compounds is fostering the exploitation of metal–ligand interactions for the design of new …

Protein‐ligand binding is a fundamental biological process that is paramount to many other
biological processes, such as signal transduction, metabolic pathways, enzyme …

In recent years, machine-learning-based scoring functions have significantly improved the
scoring power. However, many of these methods do not perform well in distinguishing the …

Scoring functions have been widely used to assess protein–ligand binding affinity in
structure-based drug discovery. However, currently commonly used scoring functions face …