An ever-increasing demand for novel antimicrobials to treat life-threatening infections
caused by the global spread of multidrug-resistant bacterial pathogens stands in stark …

By targeting invasive organisms, antibiotics insert themselves into the ancient struggle of the
host-pathogen evolutionary arms race. As pathogens evolve tactics for evading antibiotics …

Computational approaches to drug discovery can reduce the time and cost associated with
experimental assays and enable the screening of novel chemotypes. Structure-based drug …

Background Machine learning (ML) is a growing field in medicine. This narrative review
describes the current body of literature on ML for clinical decision support in infectious …

The discovery of antibiotics has saved millions of lives, but the emergence of antibiotic‐
resistant bacteria has become another problem in modern medicine. To avoid or reduce the …

Molecule docking has been regarded as a routine tool for drug discovery, but its accuracy
highly depends on the reliability of scoring functions (SFs). With the rapid development of …

Background: Drug discovery, which is the process of discovering new candidate
medications, is very important for pharmaceutical industries. At its current stage, discovering …

The emergence and rapid spread of multidrug-resistant bacteria strains are a public health
concern. This emergence is caused by the overuse and misuse of antibiotics leading to the …

Abstract Machine learning-based scoring functions (MLSFs) have attracted extensive
attention recently and are expected to be potential rescoring tools for structure-based virtual …

Advances in computer hardware and the availability of high-performance supercomputing
platforms and parallel computing, along with artificial intelligence methods are successfully …