Search Results - Improving Reproducibility and Reusability in the Journal of Cheminformatics

Improving reproducibility and reusability in the Journal of Cheminformatics

Authors: Charles Tapley Hoyt Barbara Zdrazil Rajarshi Guha et al.

Source: J Cheminform
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-3 (2023)

Subject Terms: Chemistry, Editorial, Information technology, T58.5-58.64, QD1-999

Access URL: https://pubmed.ncbi.nlm.nih.gov/37391855
https://doaj.org/article/fcfad7aacfdf4aebb8312bcd9b732b50

Improving reproducibility and reusability in the Journal of Cheminformatics.

Authors: Hoyt, Charles Tapley Zdrazil, Barbara Guha, Rajarshi et al.

Source: Journal of Cheminformatics; 6/30/2023, Vol. 15 Issue 1, p1-3, 3p

Subject Terms: CHEMINFORMATICS, CAREER development, COMPUTER software reusability, ARCHIVES, PROGRAMMING languages, SOFTWARE engineering

TAME 2.0: expanding and improving online data science training for environmental health research.

Authors: Payton, Alexis Hickman, Elise Chappel, Jessie et al.

Source: Frontiers in Toxicology; 2025, p1-14, 14p

Reproducibility in systems biology modelling.

Authors: Tiwari, Krishna Kananathan, Sarubini Roberts, Matthew G et al.

Source: Molecular Systems Biology; Feb2021, Vol. 17 Issue 2, p1-7, 7p

Subject Terms: SYSTEMS biology, MATHEMATICAL models

Reproducible research policies and software/data management in scientific computing journals: a survey, discussion, and perspectives.

Authors: Hernandez, Jose Armando Colom, Miguel

Source: Frontiers in Computer Science; 2025, p1-25, 25p

EvoNEST, a modular application for comprehensive species-based sampling and data management in comparative biology.

Authors: Liprandi, Daniele Illing, Tom Wolff, Jonas O.

Source: PeerJ Computer Science; Oct2025, p1-20, 20p

Subject Terms: DATA management, COMPARATIVE biology, BIODIVERSITY, OPEN source software, BIOLOGICAL evolution, APPLIED ecology

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

Authors: Pernaa, Johannes Takala, Aleksi Ciftci, Veysel et al.

Source: Applied Sciences (2076-3417); Sep2023, Vol. 13 Issue 17, p9516, 21p

Subject Terms: COMPUTER software development, CHEMINFORMATICS, SOFTWARE engineering, OPEN scholarship, EDUCATIONAL objectives, INTERDISCIPLINARY research

DDGWizard: Integration of feature calculation resources for analysis and prediction of changes in protein thermostability upon point mutations.

Authors: Wang, Mingkai Jumah, Khaled Shao, Qun et al.

Source: PLoS Computational Biology; 12/1/2025, Vol. 21 Issue 12, p1-28, 28p

Cheminformatics Microservice: unifying access to open cheminformatics toolkits.

Authors: Chandrasekhar, Venkata Sharma, Nisha Schaub, Jonas et al.

Source: Journal of Cheminformatics; 10/16/2023, Vol. 15 Issue 1, p1-11, 11p

Subject Terms: CHEMINFORMATICS, SOFTWARE development tools, SOFTWARE as a service, CHEMICAL structure

Advances in Cytotoxicity Testing: From In Vitro Assays to In Silico Models.

Authors: Ziemba, Barbara

Source: International Journal of Molecular Sciences; Nov2025, Vol. 26 Issue 22, p11202, 42p

Subject Terms: TOXICOLOGY, TOXICITY testing, QSAR models, MACHINE learning, HIGH resolution imaging, IN vitro studies, EVALUATION methodology

An Empirical Investigation on the Challenges in Scientific Workflow Systems Development.

Authors: Alam, Khairul Roy, Banani Roy, Chanchal K. et al.

Source: Empirical Software Engineering; Oct2025, Vol. 30 Issue 5, p1-74, 74p

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool.

Authors: van den Maagdenberg, Helle W. Šícho, Martin Araripe, David Alencar et al.

Source: Journal of Cheminformatics; 11/14/2024, Vol. 16 Issue 1, p1-16, 16p

Subject Terms: QSAR models, MACHINE learning, RESEARCH personnel, DATA modeling, DATA analysis

CineMol: a programmatically accessible direct-to-SVG 3D small molecule drawer.

Authors: Meijer, David Medema, Marnix H. van der Hooft, Justin J. J.

Source: Journal of Cheminformatics; 5/23/2024, Vol. 16, p1-8, 8p

Cu 2 O Nanowire Chemiresistors for Detection of Organophosphorus CWA Simulants.

Authors: Otta, Jaroslav Mišek, Jan Fišer, Ladislav et al.

Source: Electronics (2079-9292); Sep2025, Vol. 14 Issue 17, p3478, 17p

Subject Terms: CHEMICAL warfare agents, CUPROUS oxide, SENSITIVITY & specificity (Statistics), SURFACE preparation, GAS detectors, ELECTRONIC noses, NANOWIRES

Making the InChI FAIR and sustainable while moving to inorganics.

Authors: Blanke, Gerd Brammer, Jan Baljozovic, Djordje et al.

Source: Faraday Discussions; 2025, Issue 256, p503-519, 17p

Current state of data stewardship tools in life science.

Authors: Aksenova, Anna Johny, Anoop Adams, Tim et al.

Source: Frontiers in Big Data; 10/1/2024, p01-17, 17p

Mass spectrometry-based metabolomic as a powerful tool to unravel the component and mechanism in TCM.

Authors: Liao, Guang-Qin Tang, Hong-Mei Yu, Yuan-Di et al.

Source: Chinese Medicine; 5/12/2025, Vol. 20 Issue 1, p1-20, 20p

Subject Terms: CHINESE medicine, BACTERIAL proteins, RESEARCH funding, HERBAL medicine, ARTIFICIAL intelligence, BIOINFORMATICS, METABOLITES, MASS spectrometry, DRUG efficacy, MEDICAL research, METABOLOMICS

High-throughput screening data generation, scoring and FAIRification: a case study on nanomaterials.

Authors: Tancheva, Gergana Hongisto, Vesa Patyra, Konrad et al.

Source: Journal of Cheminformatics; 4/23/2025, Vol. 17 Issue 1, p1-25, 25p

Subject Terms: MATERIALS testing, SCIENTIFIC community, HIGH throughput screening (Drug development), TOXICITY testing, DATA libraries

SMetaS: A Sample Metadata Standardizer for Metabolomics.

Authors: Bremer, Parker Ladd Fiehn, Oliver

Source: Metabolites (2218-1989); Aug2023, Vol. 13 Issue 8, p941, 12p

Subject Terms: METABOLOMICS, METADATA, PERFORMANCE standards, ACQUISITION of data, DATABASES, DATA warehousing, COMPUTER software reusability

From Omics to Multi-Omics: A Review of Advantages and Tradeoffs.

Authors: Hayes, C. Nelson Nakahara, Hikaru Ono, Atsushi et al.

Source: Genes; Dec2024, Vol. 15 Issue 12, p1551, 26p

Subject Terms: MULTIOMICS, TRANSCRIPTOMES, RNA sequencing, LIPIDOMICS, EPIGENOMICS