Research output per year
Research output per year
Personal profile
Profile
(Quantitative) Structure Activity Relationships ((Q)SARs) are the relationships between the structural properties of chemical substances and another property. This other property can be a physico-chemical property or a biological activity, including the ability to cause toxic effects. The models can reduce the number of animal tests necessary in the assessment of chemical substances, increase the information for a given substance (including metabolites and degradation products), and save companies and authorities time and money. In the EU legislation, REACH, it is expected that (Q)SARs will be used as a direct replacement for test data as relevant and reliable models become increasingly available, and as experience in their use becomes more widespread.Our group develops, buys and validates (Q)SAR models. Our models cover many ADME and toxicity endpoints for e.g. CMR, acute toxicity, allergy, ED and metabolism CYP P450. We focus on so-called "global" models with sub-models for different chemical classes that have large chemical applicability domains. The models are applied both for single substance evaluations and for large scale screenings e.g. for The Advisory List for Selfclassification published by the Danish EPA. We advise on the use and documentation of (Q)SARs in regulatory contexts. This can e.g. be in connection with the upcoming new chemicals legislation REACH and the work in OECD to increase regulatory use and acceptance of (Q)SARs where we e.g. contribute to the development of the (Q)SAR Application Toolbox.
Other information
Language Skills:Bulgarian
English
Russian
Danish
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
Education/Academic qualification
computer science, major: mathematical logic, Department of Mathematics and Computer Science, Sofia University, Bulgaria
1989 → 1995
External positions
Project researcher, Technical University of Denmark
1 Sept 2006 → …
External consultatnt and project leader, Bourgas 'As. Zlatarov' University, Bulgaria
1 Mar 1999 → 31 Aug 2006
Research Associate, Bulgarian Academy of Sciences
1 Jan 1999 → 31 Aug 2006
IT specialist, Bulgarian Academy of Sciences
1 Dec 1994 → 31 Dec 1995
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Collaborations and top research areas from the last five years
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Publications
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Analytical testing strategy for identification and in silico toxicity assessment of non-intentionally added substances in repeatedly recycled flexible mono-plastic food contact material
Bhattarai, B., Wedebye, E. B., Nikolov, N. G., Cederberg, T. L., Jensen, L. K., Granby, K. & Pedersen, G. A., 2025, In: Food Packaging and Shelf Life. 48, 9 p., 101456.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile21 Downloads (Orbit) -
High performance, large chemical coverage or both: DanishQSAR and hierarchies of post-hoc ensemble models optimized for sensitivity, specificity or balanced accuracy
Nikolov, N. G. & Wedebye, E. B., 2025, (Accepted/In press) In: SAR and QSAR in Environmental Research.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile -
Moving towards making (quantitative) structure-activity relationships ((Q)SARs) for toxicity-related endpoints findable, accessible, interoperable and reusable (FAIR)
Belfield, S. J., Basiri, H., Chavan, S., Chrysochoou, G., Enoch, S. J., Firman, J. W., Gomatam, A., Hardy, B., Helmke, P. S., Madden, J. C., Maran, U., March-Vila, E., Nikolov, N. G., Pastor, M., Piir, G., Sild, S., Smajić, A., Spînu, N., Wedebye, E. B. & Cronin, M. T. D., 2025, (Accepted/In press) In: Altex.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile2 Downloads (Orbit) -
Orthogonal assay and QSAR modelling of Tox21 PPARγ antagonist in vitro high-throughput screening assay
Ardenkjær-Skinnerup, J., Nissen, A. C. V. E., Nikolov, N. G., Hadrup, N., Ravn-Haren, G., Wedebye, E. B. & Vogel, U., 2024, In: Environmental Toxicology and Pharmacology. 105, 9 p., 104347.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile399 Downloads (Orbit) -
A Method for in vitro Data and Structure Curation to Optimize for QSAR Modelling of Minimum Absolute Potency Levels and A Comparative Use Case
Nikolov, N. G., Nissen, A. C. V. E. & Wedebye, E. B., 2023, In: Environmental Toxicology and Pharmacology. 98, 15 p., 104069.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile128 Downloads (Orbit)
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PARC: Partnership for the Assessment of Risks from Chemicals
Svingen, T. (PI), Wedebye, E. B. (PI), Pires, S. M. (PI), Vinggaard, A. M. (PI), Beltoft, V. M. (Project Manager), Ramhøj, L. (Project Participant), Houmark Stub, M. (PhD Student), Nikolov, N. G. (Project Participant), Nissen, A. C. V. E. (Project Participant) & Axelstad Petersen, M. Z. (Project Participant)
01/05/2022 → 30/04/2029
Project: Research
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ATHENA: Assays for the identification of Thyroid Hormone axis-disrupting chemicals: Elaborating Novel Assessment strategies
Svingen, T. (PI), Axelstad Petersen, M. Z. (Project Participant), Christiansen, S. (Project Participant), Nikolov, N. G. (Project Participant) & Wedebye, E. B. (Project Participant)
01/01/2019 → 31/12/2023
Project: Research
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LIFE CONCERT REACH: Concerting experimental data and in silico models for REACH
Wedebye, E. B. (PI) & Nikolov, N. G. (PI)
01/09/2018 → 28/02/2022
Project: Research
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Further development of the Danish (Q)SAR Database
Wedebye, E. B. (Project Manager) & Nikolov, N. G. (Project Participant)
02/05/2018 → 30/11/2018
Project: Research
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CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
Wedebye, E. B. (Project Participant) & Nikolov, N. G. (Project Participant)
01/12/2016 → 01/02/2019
Project: Research
Activities
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A free online DTU QSAR predictor powered by Leadscope
Wedebye, E. B. (Other) & Nikolov, N. G. (Invited speaker)
4 May 2018 → 6 May 2018Activity: Talks and presentations › Conference presentations
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Workshop on QSAR and the Danish QSAR Database
Wedebye, E. B. (Guest lecturer) & Nikolov, N. G. (Guest lecturer)
31 Oct 2018Activity: Talks and presentations › Talks and presentations in private or public companies and organisations
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Recent developments of the Danish (Q)SAR Database: Updates, statistics and link to the OECD QSAR Toolbox
Wedebye, E. B. (Other) & Nikolov, N. G. (Guest lecturer)
11 Jun 2018 → 15 Jun 2018Activity: Talks and presentations › Conference presentations
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The effect of rational selection of training sets from an imbalanced AhR activation dataset on QSAR models accuracy and applicability domain coverage for a large set of REACH substances
Wedebye, E. B. (Other), Nikolov, N. G. (Other) & Klimenko, K. O. (Guest lecturer)
11 Jun 2018 → 15 Jun 2018Activity: Talks and presentations › Conference presentations
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Advisory self-classifications for 54,135 substances based on (Q)SAR predictions from the Danish (Q)SAR database, VEGA QSAR and the OECD QSAR Toolbox
Wedebye, E. B. (Guest lecturer) & Nikolov, N. G. (Other)
11 Jun 2018 → 15 Jun 2018Activity: Talks and presentations › Conference presentations
Prizes
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Danish 3R-Center 3R-prize 2016
Wedebye, E. B. (Recipient) & Nikolov, N. G. (Recipient), 15 Sept 2016
Prize: Prizes, scholarships, distinctions