Supplementary Material for: DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning

Handle URI:
http://hdl.handle.net/10754/624144
Title:
Supplementary Material for: DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning
Authors:
Soufan, Othman ( 0000-0002-4410-1853 ) ; Ba Alawi, Wail ( 0000-0002-2747-4703 ) ; Afeef, Moataz A.; Essack, Magbubah ( 0000-0003-2709-5356 ) ; Kalnis, Panos ( 0000-0002-5060-1360 ) ; Bajic, Vladimir B. ( 0000-0001-5435-4750 )
Abstract:
Abstract Background Mining high-throughput screening (HTS) assays is key for enhancing decisions in the area of drug repositioning and drug discovery. However, many challenges are encountered in the process of developing suitable and accurate methods for extracting useful information from these assays. Virtual screening and a wide variety of databases, methods and solutions proposed to-date, did not completely overcome these challenges. This study is based on a multi-label classification (MLC) technique for modeling correlations between several HTS assays, meaning that a single prediction represents a subset of assigned correlated labels instead of one label. Thus, the devised method provides an increased probability for more accurate predictions of compounds that were not tested in particular assays. Results Here we present DRABAL, a novel MLC solution that incorporates structure learning of a Bayesian network as a step to model dependency between the HTS assays. In this study, DRABAL was used to process more than 1.4 million interactions of over 400,000 compounds and analyze the existing relationships between five large HTS assays from the PubChem BioAssay Database. Compared to different MLC methods, DRABAL significantly improves the F1Score by about 22%, on average. We further illustrated usefulness and utility of DRABAL through screening FDA approved drugs and reported ones that have a high probability to interact with several targets, thus enabling drug-multi-target repositioning. Specifically DRABAL suggests the Thiabendazole drug as a common activator of the NCP1 and Rab-9A proteins, both of which are designed to identify treatment modalities for the NiemannĂ¢ Pick type C disease. Conclusion We developed a novel MLC solution based on a Bayesian active learning framework to overcome the challenge of lacking fully labeled training data and exploit actual dependencies between the HTS assays. The solution is motivated by the need to model dependencies between existing experimental confirmatory HTS assays and improve prediction performance. We have pursued extensive experiments over several HTS assays and have shown the advantages of DRABAL. The datasets and programs can be downloaded from https://figshare.com/articles/DRABAL/3309562 . Graphical abstract .
KAUST Department:
Computer Science Program; Bioscience Program; Computational Bioscience Research Center (CBRC); Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
Citation:
Soufan, O., Ba-Alawi, W., Moataz Afeef, Magbubah Essack, Kalnis, P., & Bajic, V. (2016). DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning. Figshare. https://doi.org/10.6084/m9.figshare.c.3696499
Publisher:
Figshare
Issue Date:
2016
DOI:
10.6084/m9.figshare.c.3696499
Type:
Dataset
Is Supplement To:
Soufan O, Ba-Alawi W, Afeef M, Essack M, Kalnis P, et al. (2016) DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning. Journal of Cheminformatics 8. Available: http://dx.doi.org/10.1186/s13321-016-0177-8.; DOI:10.1186/s13321-016-0177-8; HANDLE:http://hdl.handle.net/10754/621869
Appears in Collections:
Bioscience Program; Computer Science Program; Computational Bioscience Research Center (CBRC); Datasets; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorSoufan, Othmanen
dc.contributor.authorBa Alawi, Wailen
dc.contributor.authorAfeef, Moataz A.en
dc.contributor.authorEssack, Magbubahen
dc.contributor.authorKalnis, Panosen
dc.contributor.authorBajic, Vladimir B.en
dc.date.accessioned2017-06-06T07:44:33Z-
dc.date.available2017-06-06T07:44:33Z-
dc.date.created2017-02-21en
dc.date.issued2016en
dc.identifier.citationSoufan, O., Ba-Alawi, W., Moataz Afeef, Magbubah Essack, Kalnis, P., & Bajic, V. (2016). DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning. Figshare. https://doi.org/10.6084/m9.figshare.c.3696499en
dc.identifier.doi10.6084/m9.figshare.c.3696499en
dc.identifier.urihttp://hdl.handle.net/10754/624144-
dc.description.abstractAbstract Background Mining high-throughput screening (HTS) assays is key for enhancing decisions in the area of drug repositioning and drug discovery. However, many challenges are encountered in the process of developing suitable and accurate methods for extracting useful information from these assays. Virtual screening and a wide variety of databases, methods and solutions proposed to-date, did not completely overcome these challenges. This study is based on a multi-label classification (MLC) technique for modeling correlations between several HTS assays, meaning that a single prediction represents a subset of assigned correlated labels instead of one label. Thus, the devised method provides an increased probability for more accurate predictions of compounds that were not tested in particular assays. Results Here we present DRABAL, a novel MLC solution that incorporates structure learning of a Bayesian network as a step to model dependency between the HTS assays. In this study, DRABAL was used to process more than 1.4 million interactions of over 400,000 compounds and analyze the existing relationships between five large HTS assays from the PubChem BioAssay Database. Compared to different MLC methods, DRABAL significantly improves the F1Score by about 22%, on average. We further illustrated usefulness and utility of DRABAL through screening FDA approved drugs and reported ones that have a high probability to interact with several targets, thus enabling drug-multi-target repositioning. Specifically DRABAL suggests the Thiabendazole drug as a common activator of the NCP1 and Rab-9A proteins, both of which are designed to identify treatment modalities for the NiemannĂ¢ Pick type C disease. Conclusion We developed a novel MLC solution based on a Bayesian active learning framework to overcome the challenge of lacking fully labeled training data and exploit actual dependencies between the HTS assays. The solution is motivated by the need to model dependencies between existing experimental confirmatory HTS assays and improve prediction performance. We have pursued extensive experiments over several HTS assays and have shown the advantages of DRABAL. The datasets and programs can be downloaded from https://figshare.com/articles/DRABAL/3309562 . Graphical abstract .en
dc.publisherFigshareen
dc.rightsCC BYen
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en
dc.subjectBiophysicsen
dc.subjectBiochemistryen
dc.subjectMedicineen
dc.subjectGeneticsen
dc.subjectPharmacologyen
dc.subjectBiotechnologyen
dc.subjectCanceren
dc.subjectComputational Biologyen
dc.titleSupplementary Material for: DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learningen
dc.typeDataseten
dc.contributor.departmentComputer Science Programen
dc.contributor.departmentBioscience Programen
dc.contributor.departmentComputational Bioscience Research Center (CBRC)en
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Divisionen
kaust.authorSoufan, Othmanen
kaust.authorBa Alawi, Wailen
kaust.authorAfeef, Moataz A.en
kaust.authorEssack, Magbubahen
kaust.authorKalnis, Panosen
kaust.authorBajic, Vladimir B.en
dc.type.resourceCollectionen
dc.relation.isSupplementToSoufan O, Ba-Alawi W, Afeef M, Essack M, Kalnis P, et al. (2016) DRABAL: novel method to mine large high-throughput screening assays using Bayesian active learning. Journal of Cheminformatics 8. Available: http://dx.doi.org/10.1186/s13321-016-0177-8.en
dc.relation.isSupplementToDOI:10.1186/s13321-016-0177-8en
dc.relation.isSupplementToHANDLE:http://hdl.handle.net/10754/621869en
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