Results 11 to 20 of about 12,214 (208)

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   +6 more sources

CPSign - Conformal Prediction for Cheminformatics Modeling

Journal of Cheminformatics, 2023
Abstract Conformal 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. CPSign implements
Staffan Arvidsson McShane, Ulf Norinder, Jonathan Alvarsson, Ernst Ahlberg, Lars Carlsson, Ola Spjuth   +5 more
openaire   +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, Christopher M. Grulke, Diane Pozefsky, Alexander Tropsha   +3 more
openaire   +4 more sources

Of possible cheminformatics futures

Journal of Computer-Aided Molecular Design, 2011
For over a decade, cheminformatics has contributed to a wide array of scientific tasks from analytical chemistry and biochemistry to pharmacology and drug discovery; and although its contributions to decision making are recognized, the challenge is how it would contribute to faster development of novel, better products.
Oprea, Tudor I.; Taboureau, Olivier; Bologa, Cristian G.   +3 more
openaire   +3 more sources

KNIME-CDK: Workflow-driven cheminformatics [PDF]

BMC Bioinformatics, 2013
Cheminformaticians have to routinely process and analyse libraries of small molecules. Among other things, that includes the standardization of molecules, calculation of various descriptors, visualisation of molecular structures, and downstream analysis.
Stephan Beisken, Thorsten Meinl, Bernd Wiswedel, Luis F. de Figueiredo, Michael R. Berthold, Christoph Steinbeck   +5 more
openaire   +5 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

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

Milestones in cheminformatics. [PDF]

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