News and events


28-October-2016

Oral presentation at the OpenToxEuro2016, held 26.-28. October 2016, Rheinfelden, Germany.

U. Maran, Organization and efficient use of in silico predictive models in chemistry and related areas: QsarDB Repository.

4-8-September-2016

Poster presentation at the EuroQSAR2016 – 20th European Symposium on Quantitative Structure-Activity Relationships: Where Molecular Simulations Meet Drug Discovery, held 4.-8. September 2016, Verona, Italy.

Reference to the poster abstract: U. Maran, S. Sild, V. Ruusmann, G. Piir, A. T. García-Sosa, K. Takkis, M. Oja, E. Laigna, P. Ahte, I. Kahn, A. Lomaka QsarDB: general chemo-informatics solution for preserving and efficient use of QSAR models. Book of Abstracts: EuroQSAR2016, page 240.

15-June-2016

QsarDB workshop was held at QSAR2016 conference.

This practical mini-workshop presents QsarDB repository with over 360 predictive (Q)SAR models for physical-chemical properties, environmental fate-, ecotoxic-, human health-, toxico-kinetic and other endpoints. The following topics are covered: (a) the basic usage of the repository; (b) techniques for presenting (Q)SAR models in transparent and fully accessible manner; (c) how to publish models in the QsarDB repository; (d) and decision support functionality (including reporting predictions). Demonstration can be followed on personal computer equipped with standard web browser; therefore bringing personal laptop is encouraged.

14-16-June-2016

Poster presentations at the QSAR2016 – 17th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences, held 13-17. June 2016, Miami, USA.

Reference to the poster abstract: M. Oja, S. Sild, U. Maran, Exploring and predicting membrane permeability with QSAR model in QsarDB.org repository. Book of Abstracts: QSAR2016, page 109.

Reference to the poster abstract: S. Sild, G. Piir, A. T García-Sosa, U. Maran, Open data and (Q)SAR models. Book of Abstracts: QSAR2016, page 112.

Reference to the poster abstract: S. Sild, G. Piir, U. Maran, QsarDB digitalisation tools for handling (Q)SAR models and related data. Book of Abstracts: QSAR2016, page 113.

18-February-2016

Community was opened for Institute of Biotechnology at Vilnius University (Lithuania)

Community HDL: 10967/174

15-February-2016

Article in journals by Taylor & Francis Online can be linked to the associated data and models in QsarDB Repository. Check Author Instructions of each concrete journal for details and general information of how to enhance article supplementary material and make your article interactive.

23-September-2015

Oral and poster presentations at 4th World Conference on Physico Chemical Methods in Drug Discovery and Development, Rovinj, Horvaatia, September 21-24, 2015.

Reference to the oral presentation abstract: U. Maran, S. Sild, V. Ruusmann, G. Piir, A. T. García-Sosa, K. Takkis, M. Oja, E. Laigna, P. Ahte, I. Kahn, A. Lomaka „QsarDB: chemo-informatics solution for preserving and efficient use of in silico physicochemical, toxicological, biochemical and human health endpoint models“ Book of Abstracts, page 30.

Reference to the poster abstract: M. Oja, S. Sild, U. Maran „Exploring and predicting in QsarDB repository: membrane permeability QSAR model over gastrointestinal tract pH-range“ Book of Abstracts, page 65.

21-September-2015

Oral and poster presentations at LINZ2015/EUSAAT2015 – 19-th European Congress on Alternatives to Animal Testing and 16-th Annual Congress of European Society for Alternatives to Animal Testing joint meeting Linz, Austria, September 20-23, 2015.

Reference to the oral presentation abstract: U. Maran, S. Sild, V. Ruusmann, G. Piir, A. T. García-Sosa, K. Takkis, M. Oja, E. Laigna, P. Ahte, I. Kahn, A. Lomaka „QsarDB: solution strategy for efficient use of QSAR models“, ALTEX Proceedings 2015, 4(2), page 156.

Reference to the poster abstract: I. Kahn, P. Ahte, S. Sild, U. Maran „Accessibility of published QSAR models: ecotoxic endpoints“ALTEX Proceedings 2015, 4(2), page 119.

18-September-2015

Article published online that includes unique persistent digital identifier by DOI® System, giving access to the QSARs hosted in the repository:

Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds. SAR QSAR Environ. Res. 2015, 26, 701-719.

DOI: 10.1080/1062936X.2015.1085896

QDB archive DOI: 10.15152/QDB.166

15-September-2015

Oral and poster presentations at Conferentia Chemometrica 2015, Budapest, Hungary, September 13-16, 2015.

Reference to the oral presentation abstract: U. Maran, S. Sild, V. Ruusmann, G. Piir, A. T. García-Sosa, K. Takkis, M. Oja, E. Laigna, P. Ahte, I. Kahn, A. Lomaka „QsarDB: solution for efficient organization and use of QSAR models“ Book of Abstracts, L15.

Reference to the poster abstract: I. Kahn, P. Ahte, G. Piir, S. Sild, U. Maran „Accessibility of Published QSAR models: Environmental Fate Endpoints„Book of Abstracts, L33.

25-June-2015

QsarDB repository article has been published in Journal of Cheminformatics.

Reference to the article: V. Ruusmann, S. Sild, U. Maran, QSAR DataBank Repository – open and linked qualitative and quantitative structure activity relationship models. Journal of Chemoinformatics 2015, 7:32. DOI: 10.1186/s13321-015-0082-6

24-June-2015

Poster presentation at CMTPI2015 – 8-th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Chios, Greece, June 21-25, 2015.

Reference to the abstract: G. Piir, S. Sild, U. Maran Integarted use of complex (Q)SAR models is made simple. Book of Abstracts: CMTPI2015, page 79.

23-June-2015

Poster presentations at CMTPI2015 – 8-th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Chios, Greece, June 21-25, 2015.

Reference to the abstract: G. Piir, A. T. García-Sosa, S. Sild, U. Maran, Digitalizability of QSAR models: physical chemical properties and human health endpoints. Book of Abstracts: CMTPI2015, page 78.

Reference to the abstract: S. Sild, E. Laigna, G. Piir, U. Maran, Digitalisation tools for QsarDB data schema and format. Book of Abstracts: CMTPI2015, page 80.

22-June-2015

Oral presentation at CMTPI2015 – 8-th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Chios, Greece, June 21-25, 2015.

Reference to the abstract: U. Maran, S. Sild, V. Ruusmann, G. Piir, A. T. García-Sosa, K. Takkis, M. Oja, E. Laigna, P. Ahte, I. Kahn, A. Lomaka QSAR/QSPR models on the Web – myth or reality. Book of Abstracts: CMTPI2015, page 15.

Poster presentation at CMTPI2015 – 8-th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Chios, Greece, June 21-25, 2015.

Reference to the abstract: M. Oja, U. Maran Membrane permeability QSAR model over gastrointestinal tract pH-range: exploring and predicting in QSARDB repository. Book of Abstracts: CMTPI2015, page 56.

29-May-2015

Community was opened for Laboratory of Environmental Chemometrics homepage at Faculty of Chemistry, University of Gdansk (Poland)

Community HDL: 10967/163

25-May-2015

Community was opened for QSAR Research Unit in Environmental Chemistry and Ecotoxicology at University of Insubria (Italy)

Community HDL: 10967/155

6-December-2014

First article published online that includes unique persistent digital identifier by DOI® System, giving access to the QSARs hosted in the repository:

Piir, G.; Sild, S.; Maran, U. Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model, SAR QSAR Environ. Res. 2014, 25, 967-981.

DOI: 10.1080/1062936X.2014.969310

QDB archive DOI: 10.15152/QDB.116

23-October-2014

Oral presentation: "QsarDB - first hundred DOI-s for predictive models" (by U. Maran) at Open Access Week 2014 seminar "Towards linked science - Open Data and DataCite Estonia" in Tartu, Estonia.

Link to the seminar website

16-October-2014

University of Tartu press release (in English) about assigning first 100 DOI in Estonia "University of Tartu Library helped to assign the first hundred DOI numbers to Estonian research data"

Link to the press release

11-October-2014

Oral presentation: "QsarDB: solution for storing nano-structures/particles QSARs" (by U. Maran) at COST action TD1204 "Modelling Nanomaterial Toxicity (MODENA)" workgroup meeting in Syracuse, Italy.

2-October-2014

University of Tartu press release (in Estonian language) about assigning first 100 DOI in Estonia "Esimesed Eestis registreeritud 100 unikaalset DOI-d väljastati Tartu Ülikooli keemiainformaatika uurimisandmetele"

Link to the press release

4-September-2014

Oral presentation at EuroQSAR2014: 20th European Symposium on Quantitative Structure-Activity Relationships in Understanding Chemical-Biological Interactions, held 31. August . 4. September 2014, St.Petersburg, Russia.

Reference to the abstract: Maran U., Ruusmann V., Sild S., QDB: from static to dynamic nature of published QSAR-s. Book of Abstracts, page 69.

2-September-2014

Poster presentation at EuroQSAR2014: 20th European Symposium on Quantitative Structure-Activity Relationships in Understanding Chemical-Biological Interactions, held 31. August - 4. September 2014, St.Petersburg, Russia.

Reference to the abstract: Sild S., Ruusmann V., Maran U., Interactive web repository for predictive models. Book of Abstracts, page 201.

21-August-2014

As of August 21, QsarDB repository is integrated with the DOI (http://www.doi.org/) system. Now every QDB archive has a digital object identifier (DOI) code, which facilitate the citation and acknowledgement of the repository content.

See for example: http://dx.doi.org/10.15152/QDB.106

17-June-2014

Oral presentation at QSAR2014 . 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences, held 16-20. June 2014, Milan, Italy.

Reference to the abstract: Maran U., Ruusmann V., Sild S., Accessibility, traceability and reproducibility of QSAR-s. Book of Abstracts: QSAR2014, page 31.

16-June-2014

Course on QsarDB in Milan (QSAR2014).

14-May-2014

QsarDB data format has been published in Journal of Cheminformatics.

Reference to the article: V. Ruusmann, S. Sild, U. Maran, QSAR DataBank - an approach for the digital organization and archiving of QSAR model information. J. Cheminf. 2014, 6:25. DOI: 10.1186/1758-2946-6-25

9-October-2013

Invited presentation at CMTPI2013 – 7-th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, Seoul, Korea, October 8-12, 2013.

Reference to the abstract: U. Maran, V. Ruusmann, S. Sild, Electronic organization and archiving of QSAR/QSPR model information. Book of Abstracts: CMTPI2013, page 31.

17-September-2013

Oral presentation at ECO2013 – Environmental Chemoinformatics Conference, Prien, Chiemsee (close to Munich, Germany), September 15-18, 2013.

Reference to the abstract: Maran U., Ruusmann V., Sild S., Organizing information for computational predictive toxicology models, introduction to the QsarDB concept. Book of Abstracts: ECO 2013, page 56.

26-July-2013

First article published online including unique persistent digital identifier by Handle System (HDL), giving access to the QSARs hosted in the repository

Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32.

DOI: 10.1016/j.chemosphere.2013.06.088

QDB archive DOI: 10.15152/QDB.106

QDB archive HDL: 10967/106

27-August-2012

Poster presentation at EuroQSAR2012 – 19th European Symposium on QSAR in: Knowledge Enabled Ligand Design, Vienna (Austria), 26.-30.08.2012.

Reference to the abstract: Ruusmann V., Sild S., Maran U., Electronic organization and archiving of QSAR/QSPR model information – QsarDB. Book of Abstracts: EuroQSAR2012, page 224.

19-June-2012

Oral presentation at QSAR2012 - 15th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences, held 18-22. June 2012, Tallinn, Estonia.

Reference to the abstract: Sild, S., Ruusmann, V., Maran, U. Electronic Organization and Archiving of QSAR/QSPR Model Information. Book of Abstracts: QSAR2012, page 52, ISBN 978-9949-32-040-0