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osf:PreprintMachine Learning Models to Classify Molecules as Cancer Kinase Inhibitors or Non-Inhibitors
https://osf.io/vh3rw
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Cancer is known to be a leading cause of death worldwide, accounting for nearly 10 million deaths in 2020 alone. Cancer cells reproduce uncontrollably and function aberrantly, sometimes forming malignant or benign tumors that metastasize to other areas of the body. While decades-old cytotoxic chemotherapy that aims to kill tumor cells has had variable success rates, recently, scientists have produced remarkable results with targeted therapies such as cytostatic chemotherapy, which uses anti-cancer drugs to prevent cancer cell proliferation. This project aims to use machine learning models, including 3 dimensional convolutional neural networks to classify checkpoint inhibitors, a type of cytostatic chemotherapy drug, from large pools of molecules. Notably, with reshaped data, the convolutional neural network tested here achieved an AUC of 0.8851, beating out more sophisticated methods.
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Machine Learning Models to Classify Molecules as Cancer Kinase Inhibitors or Non-Inhibitors
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3-D convolutional neural network
cytostatic
chemotherapy
fully connected neural network
AI
machine learning
targeted therapy
algorithms
neural networks
cancer
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Mihir Putcha
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Supplemental materials for preprint: Machine Learning Models to Classify Molecules as Cancer Kinase Inhibitors or Non-Inhibitors
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Supplemental materials for preprint: Machine Learning Models to Classify Molecules as Cancer Kinase Inhibitors or Non-Inhibitors
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This project uses an 2nd version "Cancer Inhibitors" dataset from Kaggle that is licensed under Attribution-NonCommercial-ShareAlike 4.0 International. Data was taken from PubChem’s chemistry database of molecules and their properties, specifically their physical and chemical properties, identifiers, and chemical structures.
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