The drug development process is a major challenge in the pharmaceutical industry since it
takes a substantial amount of time and money to move through all the phases of developing …

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 …

Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …

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 …

Marine drugs have long been used and exhibit unique advantages in clinical practices.
Among the marine drugs that have been approved by the Food and Drug Administration …

Accurate and rapid calculation of protein-small molecule interaction free energies is critical
for computational drug discovery. Because of the large chemical space spanned by drug …

How to accurately estimate protein–ligand binding affinity remains a key challenge in
computer-aided drug design (CADD). In many cases, it has been shown that the binding …

Abstract Machine learning-based scoring functions (MLSFs) have shown potential for
improving virtual screening capabilities over classical scoring functions (SFs). Due to the …

The drug discovery paradigm has been very time-consuming, challenging, and expensive;
however, the disease conditions originating from bacteria, virus, protozoa, fungus and other …

Computational techniques for predicting interactions of proteins and druglike molecules
have often been used to search for compounds that bind a given protein with high affinity …