Results 21 to 30 of about 14,133 (217)

Implementing cheminformatics

Journal of Cheminformatics, 2019
Rajarshi Guha
doaj   +4 more sources

Diversifying cheminformatics

Journal of Cheminformatics, 2022
The abstract is available here: https://uscholar.univie.ac.at/o ...
Barbara Zdrazil, Rajarshi Guha
doaj   +6 more sources

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, Rajan, Kohulan, Venkata, Chandrasekhar   +2 more
core   +6 more sources

Cheminformatics Explorations of Natural Products

, 2019
The chemistry of natural products is fascinating and has continuously attracted the attention of the scientific community for many reasons including, but not limited to, biosynthesis pathways, chemical diversity, the source of bioactive compounds and their marked impact on drug discovery.
Fernando D, Prieto-Martínez, Ulf, Norinder, José L, Medina-Franco   +2 more
openaire   +3 more sources

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

Introduction to the BioChemical Library (BCL): An Application-Based Open-Source Toolkit for Integrated Cheminformatics and Machine Learning in Computer-Aided Drug Discovery

Frontiers in Pharmacology, 2022
The BioChemical Library (BCL) cheminformatics toolkit is an application-based academic open-source software package designed to integrate traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity ...
Benjamin P. Brown, Oanh Vu, Alexander R. Geanes, Sandeepkumar Kothiwale, Mariusz Butkiewicz, Edward W. Lowe, Ralf Mueller, Richard Pape, Jeffrey Mendenhall, Jens Meiler, Jens Meiler   +10 more
doaj   +1 more source

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, Andreas, Poehlmann, Son, Viet Ha, Esben Jannik, Bjerrum, Ya, Chen, Oh-hyeon, Choung, Rafał Adam, Bachorz, Adrien, Bitton   +7 more
core   +1 more source

Prediction of cytotoxicity of heavy metals adsorbed on nano-TiO2 with periodic table descriptors using machine learning approaches

Beilstein Journal of Nanotechnology, 2023
Nanoparticles with their unique features have attracted researchers over the past decades. Heavy metals, upon release and emission, may interact with different environmental components, which may lead to co-exposure to living organisms.
Joyita Roy, Souvik Pore, Kunal Roy
doaj   +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, Mulay, Preeti, Jaspal, Dipika, Deshmukh, Shradha   +3 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., Emma L. Schymanski, Evan E. Bolton   +3 more
core   +1 more source