The QSPR-THESAURUS: The Online Platform of the CADASTER Project

Brandmaier, Stefan; Peijnenburg, Willie J.G.M.; Durjava, Mojca Kos; Kolar, Boris; Gramatica, Paola; Papa, Ester; Bhhatarai, Barun; Kovarich, Simona; Cassani, Stefano; Roy, Partha Pratim; Rahmberg, Magnus; Öberg, Tomas; Jeliazkova, Nina; Golsteijn, Laura; Comber, Mike; Charochkina, Larisa; Novotarskyi, Sergii; Sushko, Iurii; Abdelaziz, Ahmed; D'Onofrio, Elisa; Kunwar, Prakash; Ruggiu, Fiorella; Tetko, Igor V.

doi:10.1177/026119291404200104

Cited by 12 publications

(12 citation statements)

References 51 publications

(60 reference statements)

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“…24 Additional data were drawn from about 40 individual articles uploaded to the OCHEM database by users as well as data collected on the QSPR Thesaurus Web site of the CADASTER project. 25 …”

Section: Datamentioning

confidence: 99%

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

Tetko

Sushko²,

Novotarskyi³

et al. 2014

J. Chem. Inf. Model.

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133

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This article contributes a highly accurate model for predicting the melting points (MPs) of medicinal chemistry compounds. The model was developed using the largest published data set, comprising more than 47k compounds. The distributions of MPs in drug-like and drug lead sets showed that >90% of molecules melt within [50,250]°C. The final model calculated an RMSE of less than 33 °C for molecules from this temperature interval, which is the most important for medicinal chemistry users. This performance was achieved using a consensus model that performed calculations to a significantly higher accuracy than the individual models. We found that compounds with reactive and unstable groups were overrepresented among outlying compounds. These compounds could decompose during storage or measurement, thus introducing experimental errors. While filtering the data by removing outliers generally increased the accuracy of individual models, it did not significantly affect the results of the consensus models. Three analyzed distance to models did not allow us to flag molecules, which had MP values fell outside the applicability domain of the model. We believe that this negative result and the public availability of data from this article will encourage future studies to develop better approaches to define the applicability domain of models. The final model, MP data, and identified reactive groups are available online at .

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Section: Datamentioning

confidence: 99%

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

Tetko

Sushko²,

Novotarskyi³

et al. 2014

J. Chem. Inf. Model.

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133

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“…QSPR‐Thesaurus [http://www.qspr‐thesaurus.eu]: The web site was developed within the FP7 CADASTER project [http://www.cadaster.eu] . It is based on a branch of OCHEM platform and offers collection of data and models contributed by the project participants.…”

Section: Model Collections From (Q)sar Oriented Projectsmentioning

confidence: 99%

“…ToxPredict [http://toxpredict.org]: This web site was developed within FP7 OpenTox project . The web site provided access to several dozens of models generated by the collaborators of the project as well as by external providers, including those available on the QSPR‐Thesaurus web site . Unfortunately, this web site is no longer active.…”

Section: Model Collections From (Q)sar Oriented Projectsmentioning

confidence: 99%

Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development

Tetko

Maran

Tropsha

2016

Molecular Informatics

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Thousands of (Quantitative) Structure-Activity Relationships (Q)SAR models have been described in peer-reviewed publications; however, this way of sharing seldom makes models available for the use by the research community outside of the developer's laboratory. Conversely, on-line models allow broad dissemination and application representing the most effective way of sharing the scientific knowledge. Approaches for sharing and providing on-line access to models range from web services created by individual users and laboratories to integrated modeling environments and model repositories. This emerging transition from the descriptive and informative, but "static", and for the most part, non-executable print format to interactive, transparent and functional delivery of "living" models is expected to have a transformative effect on modern experimental research in areas of scientific and regulatory use of (Q)SAR models.

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“…-Brandmaier et al 2 summarised tools and resources provided by the QSPR-THESAURUS (http://www.qspr-thesaurus.eu) website, which was developed within the CADASTER project (http://www.cadaster.eu). Several ECO fellows, including the last author (S. Brandmaier), were also participants in this project.…”

Section: Prefacementioning

confidence: 99%