Results 21 to 30 of about 12,257 (212)
cheminformatics-python-microservice [PDF]
, 2023 0.10.0 (2023-06-13) Features Add converter tests #173 (c9b0d57) add depict router #194 and #199 (1ff8959) Add entry for descriptors, multiple mols #142 (50f7df0) Add openbabel modules #185,#186 and #195 (b5f5265) Add tests for chem router #181 (f41e9f7)
Sharma, Nisha +2 more
core +9 more sources
Scikit-Mol brings cheminformatics to Scikit-Learn [PDF]
, 2023 Scikit-Mol is a open-source toolkit that aims to bridge the gap between two well-established toolkits, RDKit and Scikit-Learn, in order to provide a simple interface for building cheminformatics models.
Carmen, Esposito +7 more
core +1 more source
FAIR chemical structures in the Journal of Cheminformatics [PDF]
, 2021 peer reviewedAbstract The ability to access chemical information openly is an essential part of many scientific disciplines. The Journal of Cheminformatics is leading the way for rigorous, open cheminformatics in many ways, but there remains room for ...
SCHYMANSKI, Emma, Bolton, Evan E.
core +1 more source
Cheminformatics: A Patentometric Analysis [PDF]
, 2022 Cheminformatics has entrenched itself as a core discipline within chemistry, biology, and allied sciences, more particularly in the field of Drug Design Discovery and Development.
Tiwari, Amit Kumar +3 more
core +2 more sources
KNIME Workflows for CADD and Cheminformatics [PDF]
, 2020 Free KNIME Workflows for QSAR, cheminformatics, file format conversion, molecular docking and CADD Download the workflow and load it to KNIME platform, if connected to internet KNIME will request to install the missing nodes from the node ...
Girinath G. Pillai
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Computational and Structural Biotechnology Journal, 2017 The structural and functional details of transmembrane proteins are vastly underexplored, mostly due to experimental difficulties regarding their solubility and stability.
Katja Venko +2 more
doaj +1 more source
Journal of Xenobiotics, 2023 Bisphenol A (BPA), a compound widely used in industrial applications, has raised concerns due to its environmental impact. As a key component in the manufacture of polycarbonate plastics and epoxy resins used in many consumer products, concerns about ...
Liadys Mora Lagares, Marjan Vračko
doaj +1 more source
AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets [PDF]
, 2022 The recent advances in deep learning, generative modeling, and statistical learning have ushered in a renewed interest in traditional cheminformatics tools and methods.
Jackson, Burns +2 more
core +1 more source
Ecotoxicology and Environmental Safety, 2021 Octanol-water partition coefficient (logKow) and soil organic carbon content normalized sorption coefficient (logKoc) values are two important physicochemical properties in the context of bioaccumulation and environmental fate of organic compounds and ...
Sapna Kumari Pandey, Kunal Roy
doaj +1 more source
, 2019 This repository is mainly to store programs written and used in my thesis project for my Master of Chemistry degree.
Andrew Cornell (5892917)
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