Phys.org August 20, 2024
The exponential growth of data is challenging to analyze and extract relevant and useful data. In chemistry there is a demand for tools that can visualize molecular datasets in a convenient graphical way. Researchers in Austria proposed a new, ready-to-use, multi-tool, and open-source framework for visualizing and navigating chemical space. The framework adhered to the low-code/no-code (LCNC) paradigm, provided a KNIME (KoNstanz Information MinEr) node, a web-based tool, and a Python package, making it accessible to a broad cheminformatics community. They demonstrated how this framework could be adapted for the visualization of chemical space and visual validation of binary classification models, revealing their weaknesses and identifying model cliffs. All parts of the framework were publicly available on GitHub, providing accessibility to the broad scientific community… read more. Open Access TECHNICAL ARTICLE
… Using our software, the toxicologist can pinpoint …activity with high confidence. Credit: Journal of Cheminformatics volume 16, Article number: 98 (2024)