The reaction pathway was evaluated for 20 virtual ligand cases (consisting of different assigned values for the electronic and steric parameters) to create a contour map that shows a visual trend for ...

Despite the significant potential of generative models, low synthesizability of many generated molecules limits their real-world applications. In response to this issue, we develop ClickGen, a deep ...

The “creativity” of Artificial Intelligence (AI) in terms of generating de novo molecular structures opened a novel paradigm in compound design, weaknesses (stability & feasibility issues of such ...

Researchers aim to streamline the time- and resource-intensive process of screening ligands during catalyst design by using virtual ligands. Researchers at the Institute for Chemical Reaction Design ...