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DataWarrior: A chemoinformatic tool
DataWarrior: A chemoinformatic tool
In the era of big data and data-driven science, DataWarrior stands out as a technology that combines prediction of physicochemical properties of pharmaceutical interest, cheminformatics calculations, multivariate data analysis, and interactive visualization with dynamic plots. The well-established chemoinformatics tools implemented in DataWarrior, as well as the innovative algorithms, make the technology useful and attractive as revealed by the increasing number of documented applications.
Metal-FP: A molecular fingerprint framework for advancing the study of metal-based compounds
Metal-FP: A molecular fingerprint framework for advancing the study of metal-based compounds
The proposed fingerprints encode chemical data related to the presence of metals, their valence and oxidation states, the presence of specific functional groups, and the atom connectivity of metal-based compounds. The fingerprints Metal-FP2 and Metal-FP3 showed highlighting the effectiveness in differentiating metal-based compounds according to distance metrics, data visualizations, random forest, and logistic regression algorithms.
Constellation Plots in KNIME: An Automated Scaffold-Based Workflow for Interactive Chemical Space Visualization
Constellation Plots in KNIME: An Automated Scaffold-Based Workflow for Interactive Chemical Space Visualization
Constellation Plots provide a high-density visual representation of the chemical space of compound datasets with complex relations. Despite the versatility of Constellation Plots, there remains a significant lack of intuitive, user-friendly, or low-code protocols to automate the generation of these plots for non-computational experts. Herein, we present an interactive and automated scaffold-based Constellation Plot workflow developed within the open-source platform KNIME, facilitating chemical space visualization and analysis.
A network-based protocol to prioritize compounds for biological testing
A network-based protocol to prioritize compounds for biological testing
We present a general semi-automated, network-based protocol designed to guide the biological testing of in-house compounds by leveraging chemical similarity and reported bioactivity data.
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