VLA screening workflow. A ligand class (left) is parameterized into a virtual ligand (middle left). Parameters are screened to produce a contour map (middle right), which is used to rationally design ...
In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...
This article and associated images are based on a poster originally authored by Lin Chen, Vincent Blay, Pedro J. Ballester and Douglas R. Houston and presented at ELRIG Drug Discovery 2025 in ...
In a recent review published in the journal Nature, researchers examined recent breakthroughs in ligand discovery tools, their potential to reshape the drug research and development process, and the ...
Because ketones are widespread in organic molecules, chemists are eager to develop new reactions that use them to form chemical bonds. One challenging reaction is the one-electron reduction of ketones ...
Researchers aim to streamline the time- and resource-intensive process of screening ligands during catalyst design by using virtual ligands. Researchers aim to streamline the time- and ...
(Nanowerk News) Researchers at the Institute for Chemical Reaction Design and Discovery and Hokkaido University have developed a virtual ligand-assisted (VLA ...
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