Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Abstract Structure-based virtual screening (SBVS) has been widely applied in early-stage
drug discovery. From a problem-centric perspective, we reviewed the recent advances and …

We describe a general methodology for designing an empirical scoring function and provide
smina, a version of AutoDock Vina specially optimized to support high-throughput scoring …

Type-II diabetes mellitus (T2DM) results from a combination of genetic and lifestyle factors,
and the prevalence of T2DM is increasing worldwide. Clinically, both α-glucosidase and α …

To better understand the pharmacological characters of syringaldehyde (SA), which is a key-
odorant compound of whisky and brandy, this review article is the first to compile the …

Background: Design of small molecules which are able to bind to the protein responsible for
a disease is the key step of the entire process of the new medicine discovery. Atomistic …

The application of molecular benchmarking sets helps to assess the actual performance of
virtual screening (VS) workflows. To improve the efficiency of structure-based VS …

The Community Structure–Activity Resource (CSAR) recently held its first blinded exercise
based on data provided by Abbott, Vertex, and colleagues at the University of Michigan, Ann …

With an ever‐increasing number of protein structures being solved by X‐ray crystallography,
the use of protein–ligand docking algorithms to assess candidate ligands for a binding site …

Motivation Studies have shown that the accuracy of random forest (RF)-based scoring
functions (SFs), such as RF-Score-v3, increases with more training samples, whereas that of …