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

Computational (in silico) methods have been developed and widely applied to
pharmacology hypothesis development and testing. These in silico methods include …

We describe a novel method to develop energetically optimized, structure-based
pharmacophores for use in rapid in silico screening. The method combines pharmacophore …

Predicting molecular interactions is a major goal in rational drug design. Pharmacophore,
which is the spatial arrangement of features that is essential for a molecule to interact with a …

Lipoxygenases (LOXs) are non-heme iron containing dioxygenases involved in the
oxygenation of polyunsaturated fatty acids (PUFAs) such as arachidonic acid (AA) …

Nonnucleoside reverse transcriptase inhibitors (NNRTIs) nowadays represent very potent
and most promising anti‐AIDS agents that specifically target the HIV‐1 reverse transcriptase …

In this survey the impact of the virtual screening concept is discussed in the field of drug
discovery from nature. Confronted by a steadily increasing number of secondary metabolites …

The advent of advanced molecular modeling software, big data analytics, and high-speed
processing units has led to the exponential evolution of modern drug discovery and better …

Pharmacophore modeling is a successful yet very diverse subfield of computer-aided drug
design. The concept of the pharmacophore has been widely applied to the rational design of …

Virtual screening (VS) is an important component of cheminformatics and molecular
modeling. An abundance of structural information, indicated by both the ever-increasing …