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Predicting Chemical Bioactivity at Molecular Initiating Events

Predict the bioactivity of your chemicals of interest against molecular initiating events (MIEs) from the VHP4Safety case studies. Select one or more models below, enter your molecule(s) as SMILES, and run the prediction. Each model card shows its target and key properties; QMRF documents are available for full model details. The source code for this interface is available on GitHub.

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MIE models for the nephrotoxicity case study are in progress.

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About

Predictions are computed with QSPRpred, an open-source toolkit for building and deploying quantitative structure–property relationship models, developed and maintained by the Computational Drug Discovery group at the Leiden Academic Centre for Drug Research (LACDR), Leiden University. For more on QSPRpred itself, see the QSPRpred publication (J. Cheminform., 2024) and the QSPRpred repository.

Acknowledgements

Thanks to everyone who has contributed code, models, or feedback to this tool: Linde Schoenmaker ORCID iD, Marvin Martens ORCID iD, Chris Evelo ORCID iD, Egon Willighagen ORCID iD, Fabian Wagenaars ORCID iD, Gerard van Westen ORCID iD, Javier Millán Acosta ORCID iD, Jelle van den Berg ORCID iD, Ozan Çınar ORCID iD, Sam Davidse, and Youp Hendriks-Vettehen ORCID iD.