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Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis [PDF]

Journal of Cheminformatics
The widespread adoption of open-source cheminformatics toolkits remains constrained by technical implementation barriers, including complex installation procedures, dependency management, and integration challenges.
Kohulan Rajan, Venkata Chandrasekhar, Nisha Sharma, Sri Ram Sagar Kanakam, Felix Baensch, Christoph Steinbeck   +5 more
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 Reports
The 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, Eman F. Sanad, Shaymaa E. Kassab, Merhan Essam, Monica A. Guirguis, Emad B. Basalious, Ahmed S. Sultan   +6 more
doaj   +2 more sources

The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation [PDF]

Journal of Cheminformatics
Cheminformatics 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

Chemical Informatics Functionality in R [PDF]

Journal of Statistical Software, 2007
The flexibility and scope of the R programming environment has made it a popular choice for statistical modeling and scientific prototyping in a number of fields.
Rajarshi Guha
doaj   +1 more source

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, Aleksi Takala, Veysel Ciftci, José Hernández-Ramos, Lizethly Cáceres-Jensen, Jorge Rodríguez-Becerra   +5 more
doaj   +1 more source

Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry. [PDF]

Molecules
Olosunde A, Hu X.
europepmc   +3 more sources

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, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan   +4 more
doaj   +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

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

Ecotoxicological Evaluation of Bisphenol A and Alternatives: A Comprehensive In Silico Modelling Approach

Journal of Xenobiotics, 2023
Bisphenol A (BPA), a compound widely used in industrial applications, has raised concerns due to its environmental impact. As a key component in the manufacture of polycarbonate plastics and epoxy resins used in many consumer products, concerns about ...
Liadys Mora Lagares, Marjan Vračko
doaj   +1 more source