Results 11 to 20 of about 24,906 (269)

Milestones in cheminformatics. [PDF]

J Cheminform
Martinez-Mayorga K, Medina-Franco JL.
europepmc   +3 more sources

CPSign - Conformal Prediction for Cheminformatics Modeling

Journal of Cheminformatics, 2023
AbstractConformal prediction has seen many applications in pharmaceutical science, being able to calibrate outputs of machine learning models and producing valid prediction intervals. We here present the open source software CPSign that is a complete implementation of conformal prediction for cheminformatics modeling.
Staffan Arvidsson McShane, Ulf Norinder, Jonathan Alvarsson, Ernst Ahlberg, Lars Carlsson, Ola Spjuth   +5 more
openaire   +5 more sources

Application of Transformers in Cheminformatics

Journal of Chemical Information and Modeling
By accelerating time-consuming processes with high efficiency, computing has become an essential part of many modern chemical pipelines. Machine learning is a class of computing methods that can discover patterns within chemical data and utilize this knowledge for a wide variety of downstream tasks, such as property prediction or substance generation ...
Kha-Dinh Luong, Ambuj Singh
openaire   +3 more sources

School of cheminformatics in Latin America

Journal of Cheminformatics, 2023
We report the major highlights of the School of Cheminformatics in Latin America, Mexico City, November 24–25, 2022. Six lectures, one workshop, and one roundtable with four editors were presented during an online public event with speakers from academia,
Karla Gonzalez-Ponce, Carolina Horta Andrade, Fiona Hunter, Johannes Kirchmair, Karina Martinez-Mayorga, José L. Medina-Franco, Matthias Rarey, Alexander Tropsha, Alexandre Varnek, Barbara Zdrazil   +9 more
doaj   +2 more sources

Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics. [PDF]

Nature Methods, 2018
Novel metabolites distinct from canonical pathways can be identified through the integration of three cheminformatics tools: BinVestigate, which queries the BinBase gas chromatography-mass spectrometry (GC-MS) metabolome database to match unknowns with ...
A El-Tayeb, AD Hanson, AL Hartman, Atsushi Ogiwara, C Fattuoni, C Ruttkies, CL Linster, DY Lee, F Allen, Gert Wohlgemuth, GJ Patti, H Sperber, H Tsugawa, H Tsugawa, H Tsugawa, HD Flosadóttir, Hiroshi Tsugawa, I Yamamoto, J Budczies, JG Jeffryes, John Meissen, K Haug, Kohei Takeuchi, M Sud, Masanori Arita, Matthew Mueller, Megan Showalter, MP Styczynski, MR Showalter, O Fiehn, O Fiehn, O Fiehn, O Khersonsky, Oliver Fiehn, Peter Beal, RR da Silva, S Kim, S Kumari, Sajjan Mehta, SE Stein, SM Rappaport, T Kind, Tobias Kind, WR Wikoff, Yuxuan Zheng, Zijuan Lai   +45 more
core   +2 more sources

Learning cheminformatics [PDF]

Journal of Cheminformatics, 2020
Rajarshi Guha, Egon Willighagen
doaj   +3 more sources

Implementing cheminformatics

Journal of Cheminformatics, 2019
Rajarshi Guha
doaj   +3 more sources

Diversifying cheminformatics

Journal of Cheminformatics, 2022
The abstract is available here: https://uscholar.univie.ac.at/o ...
Barbara Zdrazil, Rajarshi Guha
doaj   +5 more sources

Chembench: a cheminformatics workbench [PDF]

Bioinformatics, 2010
Abstract Motivation: Advances in the field of cheminformatics have been hindered by a lack of freely available tools. We have created Chembench, a publicly available cheminformatics portal for analyzing experimental chemical structure–activity data.
Theo Walker, Chris Grulke, Diane Pozefsky, Alexander Tropsha   +3 more
openalex   +3 more sources

Studying the Parkinson’s disease metabolome and exposome in biological samples through different analytical and cheminformatics approaches: a pilot study [PDF]

Analytical and Bioanalytical Chemistry, 2022
Parkinson’s disease (PD) is the second most prevalent neurodegenerative disease, with an increasing incidence in recent years due to the aging population. Genetic mutations alone only explain 
Begoña Talavera Andújar, Dagny Aurich, Velma T. E. Aho, Randolph R. Singh, Tiejun Cheng, Leonid Zaslavsky, Evan Bolton, Brit Mollenhauer, Paul Wilmes, Emma Schymanski   +9 more
openalex   +2 more sources