Dataset Information

Ye2021 - Identification of active molecules against Mycobacterium tuberculosis with ML

ABSTRACT: Identification of active molecules against Mycobacterium tuberculosis using an ensemble of data from ChEMBL25 (Target IDs 360, 2111188 and 2366634). The final model is a stacking model integrating four algorithms, including support vector machine, random forest, extreme gradient boosting and deep neural networks.. Model Type: Predictive machine learning model. Model Relevance: Predicts Probability of M.tb inhibition. Model Encoded by: Amna Ali (Ersilia) Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam Implementation of this model code by Ersilia is available here: https://github.com/ersilia-os/eos46ev

SUBMITTER: Zainab Ashimiyu-Abdusalam

PROVIDER: MODEL2404080003 | BioModels | 2024-04-08

REPOSITORIES: BioModels

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Publications

Identification of active molecules against Mycobacterium tuberculosis through machine learning.

Ye Qing Q Chai Xin X Jiang Dejun D Yang Liu L Shen Chao C Zhang Xujun X Li Dan D Cao Dongsheng D Hou Tingjun T

Briefings in bioinformatics 20210901 5

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis (Mtb) and it has been one of the top 10 causes of death globally. Drug-resistant tuberculosis (XDR-TB), extensively resistant to the commonly used first-line drugs, has emerged as a major challenge to TB treatment. Hence, it is quite necessary to discover novel drug candidates for TB treatment. In this study, based on different types of molecular representations, four machine learning (ML) algorithms, including suppo ...[more]

PMID: 33822874

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Project description:Objectives Our goal was to evaluate the diagnostic value of DNA methylation analysis in combination with machine learning to differentiate pleural mesothelioma (PM) from important histopathological mimics. Material and methods DNA methylation data of PM, lung adenocarcinomas, lung squamous cell carcinomas and chronic pleuritis was used to train a random forest as well as a support vector machine. These classifiers were validated using an independent validation cohort including pleural carcinosis and pleomorphic variants of lung adeno- and squamous cell carcinomas. Furthermore, we used a deconvolution method to estimate the composition of the tumor microenvironment. Results T-distributed stochastic neighbor embedding clearly separated PM from lung adenocarcinomas and squamous cell carcinomas, but there was a considerable overlap between chronic pleuritis specimens and PM with low tumor cell content. While both machine learning algorithms achieved comparable accuracies in a nested cross validation on the training cohort (random forest: 94.9%; support vector machine: 95.5%), the support vector machine outperformed the random forest in distinguishing PM from chronic pleuritis. Differential methylation analysis revealed promoter hypermethylation in PM specimens, including the tumor suppressor genes BCL11B, EBF1, FOXA1, and WNK2. Furthermore, we observed comparable accuracies for the support vector machine on the validation cohort (97.1%) while the random forest performed considerably worse (89.9%). Deconvolution of the stromal and immune cell composition revealed higher rates of regulatory T-cells and endothelial cells in tumor specimens and a heterogenous inflammation including macrophages, B-cells and natural killer cells in chronic pleuritis. Conclusion DNA methylation in combination with machine learning is a promising tool to reliably differentiate PM from chronic pleuritis and lung cancer, including pleomorphic carcinomas. Furthermore, our study highlights new candidate genes for PM carcinogenesis and shows that deconvolution of DNA methylation data can provide reasonable insights into the composition of the tumor microenvironment.

Project description:Objective: The objective of this study was to estimate the accuracy of transcriptome-based classifier in differential diagnosis of uterine leiomyoma and leiomyosarcoma. Methods: We manually selected 114 normal uterine tissue and 31 leiomyosarcoma samples from publicly available transcriptome data in UCSC Xena as training/validation sets. We developed pre-processing procedure and gene selection method to sensitively find genes of larger variance in leiomyosarcoma than normal uterine tissues. Through our method, twenty genes were selected to build transcriptome-based classifier. The prediction accuracies of deep feedforward neural network (DNN), support vector machine (SVM), Random Forest (RF), and Gradient Boosting (GB) models were examined. We interpret the biological functionality of selected genes via network-based analysis using Gene-Mania. To validate the performance of trained model, we additionally collected 35 clinical samples of leiomyosarcoma and leiomyoma as a test set (18 + 17 as 1st and 2nd test sets). Results: We discovered genes expressed in a highly variable way in leiomyosarcoma while these genes are expressed in a conserved way in normal uterine samples. These genes were mainly associated with DNA replication, cell cycle, and DNA damage checkpoint. Among evaluated machine learning classifiers, the DNN had the highest accuracy and average AUC value in training data set. As gene selection and model training were made in leiomyosarcoma and uterine normal tissue, proving discriminant of ability between leiomyosarcoma and leiomyoma is necessary. Thus, further validation of trained model was conducted in newly collected clinical samples of leiomyosarcoma and leiomyoma. The DNN classifier performed AUC of 0.917 and 0.914 supporting that the selected genes in conjunction with DNN classifier are well discriminating the difference between leiomyosarcoma and leiomyoma in clinical sample. Conclusion: The transcriptome-based classifier accurately distinguished uterine leiomyoma from leiomyosarcoma.

Dataset Information

Ye2021 - Identification of active molecules against Mycobacterium tuberculosis with ML

Publications

Identification of active molecules against Mycobacterium tuberculosis through machine learning.

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