Dataset Information

Integrating Incompatible Assay Data Sets with Deep Preference Learning.

ABSTRACT: A large amount of bioactivity assay data is already accumulated in public databases, but the integration of these data sets for quantitative structure-activity relationship (QSAR) studies is not straightforward due to differences in experimental methods and settings. We present an efficient deep-learning-based approach called Deep Preference Data Integration (DPDI). For integrating outcome variables of different assay types, a surrogate variable is introduced, and a neural network is trained such that the total order induced by the surrogate variable is maximally consistent with given data sets. In a task of predicting efficacy of factor Xa inhibitors, DPDI successfully integrated 2959 molecules distributed in 129 assay data sets. In most of our experiments, data integration improved prediction accuracy strongly in interpolation and extrapolation tasks, indicating that DPDI is an effective tool for QSAR studies.

SUBMITTER: Sun X

PROVIDER: S-EPMC8762726 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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Publications

Integrating Incompatible Assay Data Sets with Deep Preference Learning.

Sun Xiaolin X Tamura Ryo R Sumita Masato M Mori Kenichi K Terayama Kei K Tsuda Koji K

ACS medicinal chemistry letters 20211229 1

A large amount of bioactivity assay data is already accumulated in public databases, but the integration of these data sets for quantitative structure-activity relationship (QSAR) studies is not straightforward due to differences in experimental methods and settings. We present an efficient deep-learning-based approach called Deep Preference Data Integration (DPDI). For integrating outcome variables of different assay types, a surrogate variable is introduced, and a neural network is trained suc ...[more]

PMID: 35047110

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Project description:Machine learning methods have been applied to many data sets in pharmaceutical research for several decades. The relative ease and availability of fingerprint type molecular descriptors paired with Bayesian methods resulted in the widespread use of this approach for a diverse array of end points relevant to drug discovery. Deep learning is the latest machine learning algorithm attracting attention for many of pharmaceutical applications from docking to virtual screening. Deep learning is based on an artificial neural network with multiple hidden layers and has found considerable traction for many artificial intelligence applications. We have previously suggested the need for a comparison of different machine learning methods with deep learning across an array of varying data sets that is applicable to pharmaceutical research. End points relevant to pharmaceutical research include absorption, distribution, metabolism, excretion, and toxicity (ADME/Tox) properties, as well as activity against pathogens and drug discovery data sets. In this study, we have used data sets for solubility, probe-likeness, hERG, KCNQ1, bubonic plague, Chagas, tuberculosis, and malaria to compare different machine learning methods using FCFP6 fingerprints. These data sets represent whole cell screens, individual proteins, physicochemical properties as well as a data set with a complex end point. Our aim was to assess whether deep learning offered any improvement in testing when assessed using an array of metrics including AUC, F1 score, Cohen's kappa, Matthews correlation coefficient and others. Based on ranked normalized scores for the metrics or data sets Deep Neural Networks (DNN) ranked higher than SVM, which in turn was ranked higher than all the other machine learning methods. Visualizing these properties for training and test sets using radar type plots indicates when models are inferior or perhaps over trained. These results also suggest the need for assessing deep learning further using multiple metrics with much larger scale comparisons, prospective testing as well as assessment of different fingerprints and DNN architectures beyond those used.

Dataset Information

Integrating Incompatible Assay Data Sets with Deep Preference Learning.

Publications

Integrating Incompatible Assay Data Sets with Deep Preference Learning.

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