Results 21 to 30 of about 12,214 (208)
Cheminformatics and the Exposome in Health and Disease [PDF]
, 2021 Cheminformatics and the Exposome in Health and Disease - invited contribution to the Second International Conference on Network Medicine and Big Data on April 12 and 13, 2021 (virtual conference) organised by Brigham and Women’s Hospital and Harvard ...
SCHYMANSKI, Emma, AURICH, Dagny
core +1 more source
, 2023 <p><a href="https://github.com/Steinbeck-Lab/cheminformatics-python-microservice/compare/v1.2.0...v1.3.0">1.3.0</a> (2023-08-07) Features</p> <ul> <li>add FastAPI documentation depict and OCSR (<a href="https ...
Sharma, Nisha +2 more
core +2 more sources
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
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
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
cheminformatics-python-microservice
, 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 +5 more sources
Ensemble Methods for Classification in Cheminformatics [PDF]
Journal of Chemical Information and Computer Sciences, 2004 We describe the application of ensemble methods to binary classification problems on two pharmaceutical compound data sets. Several variants of single and ensembles models of k-nearest neighbors classifiers, support vector machines (SVMs), and single ridge regression models are compared. All methods exhibit robust classification even when more features
Merkwirth, C. +5 more
openaire +3 more sources
Scikit-Mol brings cheminformatics to Scikit-Learn
, 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
Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds
Molecules, 2019 P-glycoprotein (P-gp) is a transmembrane protein that actively transports a wide variety of chemically diverse compounds out of the cell. It is highly associated with the ADMET (absorption, distribution, metabolism, excretion and toxicity) properties of ...
Liadys Mora Lagares +2 more
doaj +1 more source