Dataset Information

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment.

ABSTRACT:

Background

Machine learning has a vast range of applications. In particular, advanced machine learning methods are routinely and increasingly used in quantitative structure activity relationship (QSAR) modeling. QSAR data sets often encompass tens of thousands of compounds and the size of proprietary, as well as public data sets, is rapidly growing. Hence, there is a demand for computationally efficient machine learning algorithms, easily available to researchers without extensive machine learning knowledge. In granting the scientific principles of transparency and reproducibility, Open Source solutions are increasingly acknowledged by regulatory authorities. Thus, an Open Source state-of-the-art high performance machine learning platform, interfacing multiple, customized machine learning algorithms for both graphical programming and scripting, to be used for large scale development of QSAR models of regulatory quality, is of great value to the QSAR community.

Results

This paper describes the implementation of the Open Source machine learning package AZOrange. AZOrange is specially developed to support batch generation of QSAR models in providing the full work flow of QSAR modeling, from descriptor calculation to automated model building, validation and selection. The automated work flow relies upon the customization of the machine learning algorithms and a generalized, automated model hyper-parameter selection process. Several high performance machine learning algorithms are interfaced for efficient data set specific selection of the statistical method, promoting model accuracy. Using the high performance machine learning algorithms of AZOrange does not require programming knowledge as flexible applications can be created, not only at a scripting level, but also in a graphical programming environment.

Conclusions

AZOrange is a step towards meeting the needs for an Open Source high performance machine learning platform, supporting the efficient development of highly accurate QSAR models fulfilling regulatory requirements.

SUBMITTER: Stalring JC

PROVIDER: S-EPMC3158423 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment.

Stålring Jonna C JC Carlsson Lars A LA Almeida Pedro P Boyer Scott S

Journal of cheminformatics 20110728

<h4>Background</h4>Machine learning has a vast range of applications. In particular, advanced machine learning methods are routinely and increasingly used in quantitative structure activity relationship (QSAR) modeling. QSAR data sets often encompass tens of thousands of compounds and the size of proprietary, as well as public data sets, is rapidly growing. Hence, there is a demand for computationally efficient machine learning algorithms, easily available to researchers without extensive machin ...[more]

PMID: 21798025

Similar Datasets

Project description:BackgroundThe logarithmic acid dissociation constant pKa reflects the ionization of a chemical, which affects lipophilicity, solubility, protein binding, and ability to pass through the plasma membrane. Thus, pKa affects chemical absorption, distribution, metabolism, excretion, and toxicity properties. Multiple proprietary software packages exist for the prediction of pKa, but to the best of our knowledge no free and open-source programs exist for this purpose. Using a freely available data set and three machine learning approaches, we developed open-source models for pKa prediction.MethodsThe experimental strongest acidic and strongest basic pKa values in water for 7912 chemicals were obtained from DataWarrior, a freely available software package. Chemical structures were curated and standardized for quantitative structure-activity relationship (QSAR) modeling using KNIME, and a subset comprising 79% of the initial set was used for modeling. To evaluate different approaches to modeling, several datasets were constructed based on different processing of chemical structures with acidic and/or basic pKas. Continuous molecular descriptors, binary fingerprints, and fragment counts were generated using PaDEL, and pKa prediction models were created using three machine learning methods, (1) support vector machines (SVM) combined with k-nearest neighbors (kNN), (2) extreme gradient boosting (XGB) and (3) deep neural networks (DNN).ResultsThe three methods delivered comparable performances on the training and test sets with a root-mean-squared error (RMSE) around 1.5 and a coefficient of determination (R2) around 0.80. Two commercial pKa predictors from ACD/Labs and ChemAxon were used to benchmark the three best models developed in this work, and performance of our models compared favorably to the commercial products.ConclusionsThis work provides multiple QSAR models to predict the strongest acidic and strongest basic pKas of chemicals, built using publicly available data, and provided as free and open-source software on GitHub.

Project description:Due to their multiple beneficial effects, antioxidant peptides have attracted increasing interest. Currently, the screening and identification of bioactive peptides, including antioxidative peptides based on wet-chemistry methods are time-consuming and highly rely on many advanced instruments and trained personnel. Quantitative structure-activity relationship (QSAR) analysis as an in silico method can be more efficient and cost-effective. However, model performance of QSAR studies on antioxidant peptides was still poor due to limited attempts in model development approaches. The objective of this study was to compare popular machine learning methods for antioxidant activity modeling and screening of tripeptides and identify the critical amino acid features that determine the antioxidant activity. 533 numerical indices of amino acids were adopted to characterize 130 tripeptides with known antioxidant activity from the published literature, and then 7 feature selection strategies plus pairwise correlation were used to screen the most important indices for antioxidant activity and model building. 14 machine learning methods were used to build models based on the feature selection strategies, respectively. Among the 98 models, non-linear regression methods tended to perform better, and the best model with an R 2 Test of 0.847 and RMSETest of 0.627 for tripeptide antioxidants was obtained by combining random forest for feature selection and tree-based extreme gradient boost regression for model development. Based on the predicted antioxidant values of 7870 unknown tripeptides, potentially high antioxidant activity tripeptides all have a tyrosine, tryptophan, or cysteine residue at the C-terminal position. Furthermore, the predicted antioxidant activity of six synthesized tripeptides was confirmed through experimental determination, and for the first time, the cysteine or tyrosine residue at the C-terminal was found to be critical to the antioxidant activity based on both QSAR models and experimental observations.

Project description:BackgroundThe increasing access to autonomously-operated technologies offer vast opportunities to sample large volumes of biological data. However, these technologies also impose novel demands on ecologists who need to apply tools for data management and processing that are efficient, publicly available and easy to use. Such tools are starting to be developed for a wider community and here we present an approach to combine essential analytical functions for analysing large volumes of image data in marine ecological research.New informationThis paper describes the Koster Seafloor Observatory, an open-source approach to analysing large amounts of subsea movie data for marine ecological research. The approach incorporates three distinct modules to: manage and archive the subsea movies, involve citizen scientists to accurately classify the footage and, finally, train and test machine learning algorithms for detection of biological objects. This modular approach is based on open-source code and allows researchers to customise and further develop the presented functionalities to various types of data and questions related to analysis of marine imagery. We tested our approach for monitoring cold water corals in a Marine Protected Area in Sweden using videos from remotely-operated vehicles (ROVs). Our study resulted in a machine learning model with an adequate performance, which was entirely trained with classifications provided by citizen scientists. We illustrate the application of machine learning models for automated inventories and monitoring of cold water corals. Our approach shows how citizen science can be used to effectively extract occurrence and abundance data for key ecological species and habitats from underwater footage. We conclude that the combination of open-source tools, citizen science systems, machine learning and high performance computational resources are key to successfully analyse large amounts of underwater imagery in the future.

Dataset Information

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment.

Background

Results

Conclusions

Publications

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets