Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

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 …

Illuminating interactions between proteins and small drug molecules is a long-standing
challenge in the field of drug discovery. Despite the importance of understanding these …

Secondary plant metabolites remain one of the key sources of therapeutic agents despite
the development of new approaches for the discovery of medicinal drugs. In the current …

Scoring functions are important components in molecular docking for structure-based drug
discovery. Traditional scoring functions, generally empirical-or force field-based, are robust …

Abstract Knowledge of the underpinnings of cancer initiation, progression and metastasis
has increased exponentially in recent years. Advanced “omics” coupled with machine …

Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

Computational methods, applied at the early stages of the drug design process, use current
technology to provide valuable insights into the understanding of chemical systems in a …

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 …

Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …