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Badapple specifications


Unique identifier OMICS_12048
Name Badapple
Alternative name Bioassay-data associative promiscuity pattern learning engine
Interface Web user interface
Restrictions to use None
Computer skills Basic
Stability Stable
Maintained Yes


  • person_outline Cristian Bologa

Publication for Bioassay-data associative promiscuity pattern learning engine

Badapple citations


Seven Year Itch: Pan Assay Interference Compounds (PAINS) in 2017—Utility and Limitations

ACS Chem Biol
PMCID: 5778390
PMID: 29202222
DOI: 10.1021/acschembio.7b00903

[…] statistically validated frequent-hitter analytical methods that are assay platform-independent. The first was reported in 2014 by AstraZeneca and the second in 2016 by academic researchers and called Badapple.A compound can be defined as a frequent hitter agnostic of substructure and setting if its activity is significantly higher than expected, and this is the approach that AstraZeneca takes in i […]


Phantom PAINS: Problems with the Utility of Alerts for Pan Assay INterference CompoundS

J Chem Inf Model
PMCID: 5411023
PMID: 28165734
DOI: 10.1021/acs.jcim.6b00465

[…] anifesting in both promiscuous and frequently inactive compounds (DCM). Attempts should then be made to move beyond substructural or fragment-based alerts. For instance, Yang and co-workers in their “BadApple” algorithm have extended the identification of promiscuous compound to larger scaffolds.In recent publications by Alves et al.,− quantitative structure–activity relationship (QSAR) models wer […]


GPCRs from fusarium graminearum detection, modeling and virtual screening the search for new routes to control head blight disease

BMC Bioinformatics
PMCID: 5249037
PMID: 28105916
DOI: 10.1186/s12859-016-1342-9

[…] ding region around this center.ToxicityIn order to remove probable toxic molecules, the side effects of the finally identified compounds were detected using toxicity predictors such as PAINS-remover, Badapple and Protox webservers [–]. Step 1: GPCR identification in FG proteome.The Fusarium graminearum genome was firstly published in 2007 []. The complete proteome of Fusarium graminearum PH-1 ass […]


A Workflow to Investigate Exposure and Pharmacokinetic Influences on High Throughput in Vitro Chemical Screening Based on Adverse Outcome Pathways

Environ Health Perspect
PMCID: 4710605
PMID: 25978103
DOI: 10.1289/ehp.1409450

[…] target’s active site (). In the present study, the SMILES strings of the 20 high priority chemicals were entered into the open-source BioActivity Data Associative Promiscuity Pattern Learning Engine (BADAPPLE plugin) () and into MOE to evaluate the promiscuity of these chemicals. Both programs yielded high promiscuity scores for gentian violet, likely due to interference of the dye with assay abso […]

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Badapple institution(s)
Translational Informatics Division, Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA
Badapple funding source(s)
This work was supported by National Institutes of Health Awards U54 MH074425, U54 MH084690, R21 GM095952 and U54 CA189205 (UNM).

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