Cheminformatics Microservice: unifying access to open cheminformatics toolkits
Journal of Cheminformatics, 2023 In recent years, cheminformatics has experienced significant advancements through the development of new open-source software tools based on various cheminformatics programming toolkits.
Venkata Chandrasekhar +4 more
doaj +3 more sources
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 +2 more sources
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 +2 more
exaly +3 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
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
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
Treatment of non-small cell lung cancer using chem-bioinformatics-driven engineering of exosomal cargo-vehicle for telmisartan and pioglitazone targeted-delivery [PDF]
Scientific ReportsThe activation of the PPARG transcription factor is linked to reduced non-small cell lung cancer (NSCLC) growth. Bioinformatics, cheminformatics, and molecular docking/dynamics studies assessing pioglitazone and telmisartan as repurposed PPARG agonists ...
Nadia M. Hamdy +6 more
doaj +2 more sources
Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales
Applied Sciences, 2023 This qualitative research explored the rationales of open-source development in cheminformatics. The objective was to promote open science by mapping out and categorizing the reasons why open-source development is being carried out.
Johannes Pernaa +5 more
doaj +1 more source
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
CPANNatNIC software for counter-propagation neural network to assist in read-across
Journal of Cheminformatics, 2017 Background CPANNatNIC is software for development of counter-propagation artificial neural network models. Besides the interface for training of a new neural network it also provides an interface for visualisation of the results which was developed to ...
Viktor Drgan +4 more
doaj +1 more source