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ZENODO
Dataset . 2024
License: CC BY SA
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2024
License: CC BY SA
Data sources: ZENODO
ZENODO
Dataset . 2024
License: CC BY SA
Data sources: Datacite
ZENODO
Dataset . 2024
License: CC BY SA
Data sources: Datacite
ZENODO
Dataset . 2024
License: CC BY SA
Data sources: Datacite
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Dataset - Papyrus 2024 - A large scale curated dataset aimed at bioactivity predictions

Authors: Béquignon, Olivier J. M.; Schoenmaker, Linde;

Dataset - Papyrus 2024 - A large scale curated dataset aimed at bioactivity predictions

Abstract

This update of release 2024.1 fixes the following: Metadata in the columns type_IC50, type_EC50, type_KD, type_Ki, and type_other did not contain multiple values when multiple pChEMBL values where available but reported only a single value. This fix ensures all values are reported. Molecules were incorrectly standardized and mixtures were included in the dataset. Standardization (using the papyrus_structure_pipeline) is now correctly enforced and mixtures have been removed. Changes since version 05.6 ChEMBL data was updated to ChEMBL version 34 data from the IUPHAR/BPS Guide to PHARMACOLOGY has been included data from Pickett et al.'s publication on MMP-12 has been included (ACS Med Chem Lett. 2011 Jan 13; 2(1): 28–33. DOI: 10.1021/ml100191f) Papyrus++: Previous versions mistakenly considered a deviation of 2 log units around compound-target pairs to determine the reproducibility of assays (see published article for more details). This has been fixed to 0.5 log units to ensure data points fall within a maximum range of 1 log unit. As a result, the number of entries in the Papyrus++ set from this release has drastically reduced compared to previous releases.

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Keywords

Papyrus, machine learning, bioactivity, cheminformatics, proteochemometrics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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