Search Results - "Improving Reproducibility and Reusability in the Journal of Cheminformatics"

Improving reproducibility and reusability in the Journal of Cheminformatics by 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 by 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…”
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Large language models open new way of AI-assisted molecule design for chemists by 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 by 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 by 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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RAIChU: automating the visualisation of natural product biosynthesis by 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 by 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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MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models by Sosnin, Sergey

“…The exponential growth of data is challenging for humans because their ability to analyze data is limited. Especially in chemistry, there is a demand for tools…”
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CineMol: a programmatically accessible direct-to-SVG 3D small molecule drawer by 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. Scalable vector graphics (SVG) are preferred for…”
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