Results 11 to 20 of about 12,257 (212)
Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis [PDF]
Journal of CheminformaticsThe widespread adoption of open-source cheminformatics toolkits remains constrained by technical implementation barriers, including complex installation procedures, dependency management, and integration challenges.
Kohulan Rajan +5 more
doaj +4 more sources
CPSign - Conformal Prediction for Cheminformatics Modeling [PDF]
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 +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 +3 more
openaire +5 more sources
Data curation in cheminformatics: importance and implementation [PDF]
Journal of CheminformaticsData curation is a fundamental yet often underappreciated aspect of cheminformatics and computational drug discovery. Large public and proprietary databases now provide vast amounts of chemical structure, physicochemical, absorption, distribution ...
Tsuyoshi Esaki, Kazuyoshi Ikeda
doaj +2 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 +5 more
openaire +6 more sources
Read-Across Structural Analysis of PFAS Acute Oral Toxicity in Rats Powered by the Isalos Analytics Platform’s Automated Machine Learning [PDF]
ToxicsThe ubiquity and environmental persistence of per- and polyfluoroalkyl substances (PFASs) have raised significant concerns about their detrimental effects on human health.
Aikaterini Theodori +4 more
doaj +2 more sources
The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation [PDF]
Journal of CheminformaticsCheminformatics has significantly transformed over the past four decades, evolving from a field dominated by proprietary systems to one increasingly embracing open science principles.
Christoph Steinbeck
doaj +2 more sources
cheminformatics-microservice [PDF]
, 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 +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
Milestones in cheminformatics [PDF]
Journal of CheminformaticsKarina Martínez-Mayorga +1 more
openaire +3 more sources