ArticleJournal of cheminformatics2017
Scaffold Hunter: a comprehensive visual analytics framework for drug discovery.
Article in Journal of cheminformatics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
- Chr:17q21.31 locus risk haplotype H1 susceptibility to ferroptosis is mediated by endolysosomal pathway.Cell death & disease · 2025Article
- An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications.Journal of chemical information and modeling · 2024Article
- MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models.Journal of cheminformatics · 2024Article
- Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs.Marine drugs · 2023Review
- Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).Journal of cheminformatics · 2022Article
- Biofilm-Molecules (Basel, Switzerland) · 2022Article
- Anti-Ebola: an initiative to predict Ebola virus inhibitors through machine learning.Molecular diversity · 2022Article
- Natural product drug discovery in the artificial intelligence era.Chemical science · 2022Review
- Splitting chemical structure data sets for federated privacy-preserving machine learning.Journal of cheminformatics · 2021Article
- Development of a chemogenomics library for phenotypic screening.Journal of cheminformatics · 2021Article
- Navigating into the Chemical Space of Monoamine Oxidase Inhibitors by Artificial Intelligence and Cheminformatics Approach.ACS omega · 2021Article
- Molecule Set Comparator (MSC): a CDK-based open rich-client tool for molecule set similarity evaluations.Journal of cheminformatics · 2021Article
- ERpred: a web server for the prediction of subtype-specific estrogen receptor antagonists.PeerJ · 2021Article
- Cheminformatics in Natural Product-based Drug Discovery.Molecular informatics · 2020Review
- Antifungal Drug Repurposing.Antibiotics (Basel, Switzerland) · 2020Article
- Too sweet: cheminformatics for deglycosylation in natural products.Journal of cheminformatics · 2020Article
- Construction of Quantitative Structure Activity Relationship (QSAR) Models to Predict Potency of Structurally Diversed Janus Kinase 2 Inhibitors.Molecules (Basel, Switzerland) · 2019Article
- A general approach for retrosynthetic molecular core analysis.Journal of cheminformatics · 2019Article
- A Whole-Cell Screen for Adjunctive and Direct Antimicrobials Active against Carbapenem-Resistant Enterobacteriaceae.SLAS discovery : advancing life sciences R & D · 2019Article
- Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors.Journal of molecular modeling · 2019Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The era of big data is influencing the way how rational drug discovery and the development of bioactive molecules is performed and versatile tools are needed to assist in molecular design workflows. Scaffold Hunter is a flexible visual analytics framework for the analysis of chemical compound data and combines techniques from several fields such as data mining and information visualization. The framework allows analyzing high-dimensional chemical compound data in an interactive fashion, combining intuitive visualizations with automated analysis methods including versatile clustering methods. Originally designed to analyze the scaffold tree, Scaffold Hunter is continuously revised and extended. We describe recent extensions that significantly increase the applicability for a variety of tasks.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.