Results 1 to 10 of about 12,214 (208)

Cheminformatics Microservice: unifying access to open cheminformatics toolkits [PDF]

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   +5 more sources

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   +3 more sources

Open-Source Software Development in Cheminformatics: A Qualitative Analysis of Rationales

Applied Sciences (Switzerland), 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, JOSÉ Hernández-Ramos, Lizethly Cáceres-Jensen   +2 more
exaly   +3 more sources

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, Mariusz Butkiewicz   +2 more
exaly   +3 more sources

LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps

Artificial Intelligence in the Life Sciences, 2022
Cheminformatics is the chemical field that deals with the storage, retrieval, analysis and manipulation of an increasing volume of available chemical data, and it plays a fundamental role in the fields of drug discovery, biology, chemistry, and ...
Denis N Prada Gori, Santiago Rodríguez, Manuel A Llanos   +2 more
exaly   +3 more sources

Data curation in cheminformatics: importance and implementation [PDF]

Journal of Cheminformatics
Data 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

Read-Across Structural Analysis of PFAS Acute Oral Toxicity in Rats Powered by the Isalos Analytics Platform’s Automated Machine Learning [PDF]

Toxics
The ubiquity and environmental persistence of per- and polyfluoroalkyl substances (PFASs) have raised significant concerns about their detrimental effects on human health.
Aikaterini Theodori, Konstantinos D. Papavasileiou, Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis   +4 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

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

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, Špela Župerl, Marjan Vračko, Claudia Ileana Cappelli, Marjana Novič   +4 more
doaj   +1 more source