Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents.

Molecular Diversity
Mushtaq Ahmad Wani, Kuldeep K Roy

Abstract

Tuberculosis (TB) is an infectious disease and the leading cause of death globally. The rapidly emerging cases of drug resistance among pathogenic mycobacteria have been a global threat urging the need of new drug discovery and development. However, considering the fact that the new drug discovery and development is commonly lengthy and costly processes, strategic use of the cutting-edge machine learning (ML) algorithms may be very supportive in reducing both the cost and time involved. Considering the urgency of new drugs for TB, herein, we have attempted to develop predictive ML algorithms-based models useful in the selection of novel potential small molecules for subsequent in vitro validation. For this purpose, we used the GlaxoSmithKline (GSK) TCAMS TB dataset comprising a total of 776 hits that were made publicly available to the wider scientific community through the ChEMBL Neglected Tropical Diseases (ChEMBL-NTD) database. After exploring the different ML classifiers, viz. decision trees (DT), support vector machine (SVM), random forest (RF), Bernoulli Naive Bayes (BNB), K-nearest neighbors (k-NN), and linear logistic regression (LLR), and ensemble learning models (bagging and Adaboost) for training the model using the ...Continue Reading

References

Jan 1, 1982·American Journal of Epidemiology·S Lemeshow, D W Hosmer
May 14, 2003·Archives of Internal Medicine·Elizabeth L CorbettChristopher Dye
Sep 28, 2004·Journal of Chemical Information and Computer Sciences·Ying Liu
Dec 20, 2008·IEEE Transactions on Systems, Man, and Cybernetics. Part B, Cybernetics : a Publication of the IEEE Systems, Man, and Cybernetics Society·Xu-Ying LiuZhi-Hua Zhou
Jan 16, 2010·IEEE Transactions on Pattern Analysis and Machine Intelligence·Juan Diego RodríguezJose Antonio Lozano
Jan 12, 2013·ChemMedChem·Lluís BallellNicholas Cammack
Jul 31, 2013·Biochemia Medica·Mary L McHugh
Sep 21, 2013·Journal of Chemical Information and Modeling·Dong-Sheng CaoShao Liu
Jun 3, 2017·PloS One·Sabri BoughorbelMohammed El-Anbari
Apr 13, 2019·Nature Reviews. Drug Discovery·Jessica VamathevanShanrong Zhao
Aug 15, 2019·Big Data·Haneen Arafat Abu AlfeilatV B Surya Prasath

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Citations

Oct 12, 2021·Medical & Biological Engineering & Computing·Mushtaq Ahmad WaniKuldeep K Roy

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