… that high-throughput virtual screening has an important role to play in the future of materials
science. A key factor in this regard will be the resurgence of cheap, approximate techniques …

… High-throughput and virtual screening are important components of modern drug discovery
research. Typically, these screening technologies are considered distinct approaches, as …

Virtual screening is becoming a ground-breaking tool for molecular discovery due to the
exponential growth of available computer time and constant improvement of simulation and …

… For the purpose of this work we can define high-throughput virtual screening (HTVS) as
the computational investigation of a large set of compounds or materials to assess their …

Background Molecular-docking-based virtual screening is an important tool in drug discovery
that is used to significantly reduce the number of possible chemical compounds to be …

… Writing in Nature Materials, a collaboration led by Alán Aspuru-Guzik now reports a high-speed
protocol that, leveraging high-throughput calculations, machine-learning algorithms and …

… The use of molecular docking software for virtual screening has dominated the literature on
… –ligand docking-based virtual screening. High-throughput virtual screening (HTVS) can be …

… necessary to conduct exhaustive virtual screening campaigns on these libraries. … screening
increasingly large virtual libraries and can accelerate high-throughput virtual screening …

… This study demonstrates a novel application of virtual screening methods, which are now
traditionally used in drug discovery. The availability of large libraries of compounds with known …

… We survey low cost high-throughput virtual screening (HTVS) computer programs for instructors
who wish to demonstrate molecular docking in their courses. Since HTVS programs are …