
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.
Papyrus, machine learning, bioactivity, cheminformatics, proteochemometrics
Papyrus, machine learning, bioactivity, cheminformatics, proteochemometrics
| 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). | 0 | |
| 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. | Average | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
