| 1 |
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Egon Willighagen, John W. Mayfield, Jonathan Alvarsson et al. · Journal of Cheminformatics
Open access |
6 Jun 2017 |
597 |
| 2 |
An evaluation of the implementation of the Cramer classification scheme in the Toxtree software
Grace Y. Patlewicz, Nina Jeliazkova, R.J. Safford et al. · SAR and QSAR in environmental research
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Jul 2008 |
516 |
| 3 |
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
Jiangming Sun, Nina Jeliazkova, Vladimir Chupakhin et al. · Journal of Cheminformatics
Open access |
7 Mar 2017 |
252 |
| 4 |
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
Kamel Mansouri et al. · Environmental Health Perspectives
Open access |
Feb 2020 |
218 |
| 5 |
A framework for grouping and read-across of nanomaterials- supporting innovation and risk assessment
Vicki Stone et al. · Nano Today
Open access |
8 Aug 2020 |
152 |
| 6 |
Improvement of quantitative structure–activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project
Masamitsu Honma et al. · Mutagenesis
Open access |
20 Sep 2018 |
149 |
| 7 |
The eNanoMapper database for nanomaterial safety information
Nina Jeliazkova, Charalampos Chomenidis, Philip Doganis et al. · Beilstein Journal of Nanotechnology
Open access |
27 Jul 2015 |
146 |
| 8 |
Towards FAIR nanosafety data
Nina Jeliazkova et al. · Nature Nanotechnology
Open access |
20 May 2021 |
122 |
| 9 |
Collaborative development of predictive toxicology applications
Barry J. Hardy et al. · Journal of Cheminformatics
Open access |
31 Aug 2010 |
110 |
| 10 |
eNanoMapper: harnessing ontologies to enable data integration for nanomaterial risk assessment
Janna Hastings, Nina Jeliazkova, Gareth Owen et al. · Journal of Biomedical Semantics
Open access |
20 Mar 2015 |
108 |
| 11 |
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
Noel M. O’Boyle et al. · Journal of Cheminformatics
Open access |
14 Oct 2011 |
96 |
| 12 |
Representing and describing nanomaterials in predictive nanoinformatics
Ewelina Wyrzykowska, Alicja Mikołajczyk, Iseult Lynch et al. · Nature Nanotechnology
Open access |
18 Aug 2022 |
88 |
| 13 |
Integration among databases and data sets to support productive nanotechnology: Challenges and recommendations
Sandra C. Karcher, Egon Willighagen, John Rumble et al. · NanoImpact
Open access |
11 Nov 2017 |
84 |
| 14 |
AMBIT RESTful web services: an implementation of the OpenTox application programming interface
Nina Jeliazkova, Vedrin Jeliazkov · Journal of Cheminformatics
Open access |
16 May 2011 |
83 |
| 15 |
GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism
Christina de Bruyn Kops, Conrad Stork, Martin Šícho et al. · Frontiers in Chemistry
Open access |
12 Jun 2019 |
81 |
| 16 |
Making use of available and emerging data to predict the hazards of engineered nanomaterials by means of in silico tools: A critical review
Gianpietro Basei, Danail Rumenov Hristozov, Lara Lamon et al. · NanoImpact
Open access |
2019 |
76 |
| 17 |
Toxmatch–a new software tool to aid in the development and evaluation of chemically similar groups
Grace Y. Patlewicz, Nina Jeliazkova, A. Gallegos Saliner et al. · SAR and QSAR in environmental research
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Apr 2008 |
70 |
| 18 |
A Data Fusion Pipeline for Generating and Enriching Adverse Outcome Pathway Descriptions
Penny E. H. Nymark, Linda Rieswijk, Friederike Ehrhart et al. · Toxicological Sciences
Open access |
14 Nov 2017 |
62 |
| 19 |
Industry-scale application and evaluation of deep learning for drug target prediction
Noé Sturm, Andreas Mayr, Thanh Le Van et al. · Journal of Cheminformatics
Open access |
19 Apr 2020 |
60 |
| 20 |
A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability
Giulia Mancardi et al. · Materials Today
Open access |
20 Jun 2023 |
58 |
| 21 |
How can we justify grouping of nanoforms for hazard assessment? Concepts and tools to quantify similarity
Nina Jeliazkova, Eric A.J. Bleeker, Richard Kynaston Cross et al. · NanoImpact
Open access |
19 Nov 2021 |
57 |
| 22 |
Ambit‐Tautomer: An Open Source Tool for Tautomer Generation
Nikolay T. Kochev, Vesselina Paskaleva, Nina Jeliazkova · Molecular Informatics
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Jun 2013 |
50 |
| 23 |
Current status and future challenges of genotoxicity OECD Test Guidelines for nanomaterials: a workshop report
Shareen Heather Doak, C Andreoli, Michael J. Burgum et al. · Mutagenesis
Open access |
26 May 2023 |
49 |
| 24 |
Risk Governance of Emerging Technologies Demonstrated in Terms of its Applicability to Nanomaterials
Panagiotis Isigonis et al. · Small
Open access |
23 Jul 2020 |
48 |
| 25 |
The ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity Testing
Pekka J. Kohonen, Emilio Benfenati, David Bower et al. · Molecular Informatics
Open access |
2013 |
44 |
| 26 |
Insights into possibilities for grouping and read-across for nanomaterials in EU chemicals legislation
Agnieszka Mech et al. · Nanotoxicology
Open access |
5 Sep 2018 |
43 |
| 27 |
CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals
Barun Bhhatarai, Wolfram Teetz, Tao Liu et al. · Molecular Informatics
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14 Mar 2011 |
41 |
| 28 |
Toxmatch—A chemical classification and activity prediction tool based on similarity measures
Ana Gallegos, Albert Poater, Nina Jeliazkova et al. · Regulatory Toxicology and Pharmacology
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Jun 2008 |
40 |
| 29 |
Your Spreadsheets Can Be FAIR: A Tool and FAIRification Workflow for the eNanoMapper Database
Nikolay T. Kochev, Nina Jeliazkova, Vesselina Paskaleva et al. · Nanomaterials
Open access |
24 Sep 2020 |
39 |
| 30 |
Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology
Tomasz Puzyn, Nina Jeliazkova, Haralambos Sarimveis et al. · Food and Chemical Toxicology
Open access |
21 Sep 2017 |
38 |
| 31 |
AMBIT‐SMARTS: Efficient Searching of Chemical Structures and Fragments
Nina Jeliazkova, Nikolay T. Kochev · Molecular Informatics
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Aug 2011 |
35 |
| 32 |
Artificial Intelligence-Powered Raman Spectroscopy through Open Science and FAIR Principles
Nicolás Coca-López, Víctor Alcolea-Rodriguez, Miguel Á. Bañares et al. · ACS Nano
Open access |
27 Oct 2025 |
33 |
| 33 |
OpenTox predictive toxicology framework: toxicological ontology and semantic media wiki-based OpenToxipedia
Olga Tcheremenskaia, Romualdo Benigni, Ivelina Nikolova et al. · Journal of Biomedical Semantics
Open access |
24 Apr 2012 |
33 |
| 34 |
Applicability Domain Dependent Predictive Uncertainty in QSAR Regressions
Ullrika Sahlin, Nina Jeliazkova, Tomas Öberg · Molecular Informatics
|
7 Oct 2013 |
33 |
| 35 |
From principles to reality. FAIR implementation in the nanosafety community
Verónica I. Dumit et al. · Nano Today
Open access |
30 Jun 2023 |
28 |
| 36 |
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials
Jeaphianne van Rijn, Antreas Afantitis, Mustafa Melih Culha et al. · Journal of Cheminformatics
Open access |
24 Aug 2022 |
27 |
| 37 |
Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation
Nikolay T. Kochev, Svetlana Avramova, Nina Jeliazkova · Journal of Cheminformatics
Open access |
20 Aug 2018 |
27 |
| 38 |
Computational toxicology using the OpenTox application programming interface and Bioclipse
Egon Willighagen, Nina Jeliazkova, Barry J. Hardy et al. · BMC Research Notes
Open access |
10 Nov 2011 |
27 |
| 39 |
Harmonising knowledge for safer materials via the “NanoCommons” Knowledge Base
Dieter Maier et al. · Frontiers in Physics
Open access |
13 Nov 2023 |
26 |
| 40 |
Evaluation of QSAR models for predicting mutagenicity: outcome of the Second Ames/QSAR international challenge project
A. Furuhama et al. · SAR and QSAR in environmental research
Open access |
2 Dec 2023 |
25 |
| 41 |
A template wizard for the cocreation of machine-readable data-reporting to harmonize the evaluation of (nano)materials
Nina Jeliazkova et al. · Nature Protocols
Open access |
16 May 2024 |
21 |
| 42 |
Governance of advanced materials: Shaping a safe and sustainable future
Monique Groenewold et al. · NanoImpact
Open access |
29 May 2024 |
20 |
| 43 |
A methodology for the automatic evaluation of data quality and completeness of nanomaterials for risk assessment purposes
Gianpietro Basei, Hubert Rauscher, Nina Jeliazkova et al. · Nanotoxicology
Open access |
7 Feb 2022 |
15 |
| 44 |
Evaluation of CADASTER QSAR Models for the Aquatic Toxicity of (Benzo)triazoles and Prioritisation by Consensus Prediction
Stefano Cassani, Simona Kovarich, Ester Papa et al. · Alternatives to Laboratory Animals
Open access |
Mar 2013 |
15 |
| 45 |
XMetDB: an open access database for xenobiotic metabolism
Ola Spjuth, Patrik Rydberg, Egon Willighagen et al. · Journal of Cheminformatics
Open access |
15 Sep 2016 |
14 |
| 46 |
The QSPR-THESAURUS: The Online Platform of the CADASTER Project
Stefan Brandmaier et al. · Alternatives to Laboratory Animals
Open access |
Mar 2014 |
13 |
| 47 |
Structural motifs modulating the carcinogenic risk of aromatic amines
Romualdo Benigni, Andrew Paul Worth, Tatiana I. Netzeva et al. · Environmental and Molecular Mutagenesis
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16 Jan 2009 |
13 |
| 48 |
Reliable Platform for Enhanced Living Environment
Rossitza Goleva, Rumen Stainov, Alexander Savov et al. · Lecture notes of the Institute for Computer Sciences, Social Informatics and Telecommunications Engineering
Conference paper |
2015 |
13 |
| 49 |
Possibilities to group nanomaterials across different substances – A case study on organic pigments
Nina Jeliazkova, Lan Ma‐Hock, Gemma Janer et al. · NanoImpact
Open access |
12 Feb 2022 |
12 |
| 50 |
Bayesian based similarity assessment of nanomaterials to inform grouping
Georgia Tsiliki, Didem Ag Seleci, Alex Zabeo et al. · NanoImpact
Open access |
2022 |
12 |