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 …

Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …

The recent pandemic associated with SARS-CoV-2, a virus of the Coronaviridae family, has
resulted in an unprecedented number of infected people. The highly contagious nature of …

Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …

In this review, a general introduction to fragment-based drug design and the underlying
concepts is given. General considerations and methodologies ranging from library …

Traditional Chinese medicine (TCM) has been used for more than 2000 years in China.
TCM has received wide attention recently due to its unique charm. At the same time, its main …

Comparative evaluation of virtual screening methods requires a rigorous benchmarking
procedure on diverse, realistic, and unbiased data sets. Recent investigations from …

Highlights•Importance of accurate protein structure prediction for small molecule drug
design.•Key structural features and properties used in small molecule drug …

Antimicrobial resistance (AMR) has become more of a concern in recent decades,
particularly in infections associated with global public health threats. The development of …