Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

In 1982, Kuntz et al. published an article with the title “A Geometric Approach to
Macromolecule-Ligand Interactions”, where they described a method “to explore …

Small molecule JAK inhibitors have emerged as a major therapeutic advancement in
treating autoimmune diseases. The discovery of isoform selective JAK inhibitors that …

Over the past few decades, the number of available structural bioinformatics pipelines,
libraries, plugins, web resources and software has increased exponentially and become …

The design of bioisosteres represents a creative and productive approach to improve a
molecule, including by enhancing potency, addressing pharmacokinetic challenges …

The novel coronavirus whose outbreak took place in December 2019 continues to spread at
a rapid rate worldwide. In the absence of an effective vaccine, inhibitor repurposing or de …

One key task in virtual screening is to accurately predict the binding affinity (△ G) of protein-
ligand complexes. Recently, deep learning (DL) has significantly increased the predicting …

Introducing novel strategies, concepts, and technologies that speed up drug discovery and
the drug development cycle is of great importance both in the highly competitive …