Suchergebnisse - Improving Reproducibility and Reusability in the Journal of Cheminformatics

Improving reproducibility and reusability in the Journal of Cheminformatics von Hoyt, Charles Tapley, Zdrazil, Barbara, Guha, Rajarshi, Jeliazkova, Nina, Martinez-Mayorga, Karina, Nittinger, Eva

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Cheminformatics Microservice: unifying access to open cheminformatics toolkits von Chandrasekhar, Venkata, Sharma, Nisha, Schaub, Jonas, Steinbeck, Christoph, Rajan, Kohulan

“… In recent years, cheminformatics has experienced significant advancements through the development of new open-source software tools based on various cheminformatics programming toolkits …”
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Large language models open new way of AI-assisted molecule design for chemists von Ishida, Shoichi, Sato, Tomohiro, Honma, Teruki, Terayama, Kei

“… Recent advancements in artificial intelligence (AI)-based molecular design methodologies have offered synthetic chemists new ways to design functional …”
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ROASMI: accelerating small molecule identification by repurposing retention data von Sun, Fang-Yuan, Yin, Ying-Hao, Liu, Hui-Jun, Shen, Lu-Na, Kang, Xiu-Lin, Xin, Gui-Zhong, Liu, Li-Fang, Zheng, Jia-Yi

“… The limited replicability of retention data hinders its application in untargeted metabolomics for small molecule identification. While retention order models …”
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Reaction rebalancing: a novel approach to curating reaction databases von Phan, Tieu-Long, Weinbauer, Klaus, Gärtner, Thomas, Merkle, Daniel, Andersen, Jakob L., Fagerberg, Rolf, Stadler, Peter F.

“… Purpose Reaction databases are a key resource for a wide variety of applications in computational chemistry and biochemistry, including Computer-aided …”
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MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models von Sosnin, Sergey

“… This framework adheres to the low-code/no-code (LCNC) paradigm, providing a KNIME node, a web-based tool, and a Python package, making it accessible to a broad cheminformatics community …”
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RAIChU: automating the visualisation of natural product biosynthesis von Terlouw, Barbara R., Biermann, Friederike, Vromans, Sophie P. J. M., Zamani, Elham, Helfrich, Eric J. N., Medema, Marnix H.

“… Natural products are molecules that fulfil a range of important ecological functions. Many natural products have been exploited for pharmaceutical and …”
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Metis: a python-based user interface to collect expert feedback for generative chemistry models von Menke, Janosch, Nahal, Yasmine, Bjerrum, Esben Jannik, Kabeshov, Mikhail, Kaski, Samuel, Engkvist, Ola

“… One challenge that current de novo drug design models face is a disparity between the user’s expectations and the actual output of the model in practical …”
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CineMol: a programmatically accessible direct-to-SVG 3D small molecule drawer von Meijer, David, Medema, Marnix H., van der Hooft, Justin J. J.

“… Effective visualization of small molecules is paramount in conveying concepts and results in cheminformatics …”
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