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Predicting the sensitivity of cancer cell lines to PLX-4720, a preclinical BRAF inhibitor, requires models capable of capturing the multilayered regulation of oncogenic signaling. Single-omics predictors are often insufficient because drug…

Multi-omics data is increasingly being utilized to advance computational methods for cancer classification. However, multi-omics data integration poses significant challenges due to the high dimensionality, data complexity, and distinct…

Genomics · Quantitative Biology 2024-10-10 Fadi Alharbi , Aleksandar Vakanski , Boyu Zhang , Murtada K. Elbashir , Mohanad Mohammed

Cancer drug response varies widely across tumors due to multi-layer molecular heterogeneity, motivating computational decision support for precision oncology. Despite recent progress in deep CDR models, robust alignment between…

Machine Learning · Computer Science 2026-03-26 Yuhan Zhao , Jacob Tennant , James Yang , Zhishan Guo , Young Whang , Ning Sui

Integrating multi-omics datasets through data-driven analysis offers a comprehensive understanding of the complex biological processes underlying various diseases, particularly cancer. Graph Neural Networks (GNNs) have recently demonstrated…

Machine Learning · Computer Science 2025-08-11 Jielong Lu , Zhihao Wu , Jiajun Yu , Jiajun Bu , Haishuai Wang

We propose the molecular omics network (MOOMIN) a multimodal graph neural network used by AstraZeneca oncologists to predict the synergy of drug combinations for cancer treatment. Our model learns drug representations at multiple scales…

Machine Learning · Computer Science 2022-08-09 Benedek Rozemberczki , Anna Gogleva , Sebastian Nilsson , Gavin Edwards , Andriy Nikolov , Eliseo Papa

The recent development of high-throughput sequencing creates a large collection of multi-omics data, which enables researchers to better investigate cancer molecular profiles and cancer taxonomy based on molecular subtypes. Integrating…

Genomics · Quantitative Biology 2024-01-25 Bingjun Li , Sheida Nabavi

The increase in high-dimensional multiomics data demands advanced integration models to capture the complexity of human diseases. Graph-based deep learning integration models, despite their promise, struggle with small patient cohorts and…

Machine Learning · Computer Science 2024-08-07 Sina Tabakhi , Charlotte Vandermeulen , Ian Sudbery , Haiping Lu

Drug combinations are frequently used for the treatment of cancer patients in order to increase efficacy, decrease adverse side effects, or overcome drug resistance. Given the enormous number of drug combinations, it is cost- and…

Molecular Networks · Quantitative Biology 2021-02-18 Peiran Jiang , Shujun Huang , Zhenyuan Fu , Zexuan Sun , Ted M. Lakowski , Pingzhao Hu

The application of machine learning methods to analyze changes in gene expression patterns has recently emerged as a powerful approach in cancer research, enhancing our understanding of the molecular mechanisms underpinning cancer…

Machine Learning · Computer Science 2024-09-02 Fadi Alharbi , Aleksandar Vakanski , Murtada K. Elbashir , Mohanad Mohammed

Integration and analysis of multi-omics data provide valuable insights for improving cancer subtype classification. However, such data are inherently heterogeneous, high-dimensional, and exhibit complex intra- and inter-modality…

Quantitative Methods · Quantitative Biology 2026-02-13 Tiantian Yang , Zhiqian Chen

The task of data integration for multi-omics data has emerged as a powerful strategy to unravel the complex biological underpinnings of cancer. Recent advancements in graph neural networks (GNNs) offer an effective framework to model…

Machine Learning · Computer Science 2025-06-24 Payam Zohari , Mostafa Haghir Chehreghani

Developing computational tools for integrative analysis across multiple types of omics data has been of immense importance in cancer molecular biology and precision medicine research. While recent advancements have yielded integrative…

Understanding the phenotypic drug response on cancer cell lines plays a vital rule in anti-cancer drug discovery and re-purposing. The Genomics of Drug Sensitivity in Cancer (GDSC) database provides open data for researchers in phenotypic…

Quantitative Methods · Quantitative Biology 2019-01-01 Pengfei Liu

Predicting the interaction between a compound and a target is crucial for rapid drug repurposing. Deep learning has been successfully applied in drug-target affinity (DTA) problem. However, previous deep learning-based methods ignore…

Machine Learning · Computer Science 2020-09-29 Tri Minh Nguyen , Thin Nguyen , Thao Minh Le , Truyen Tran

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Quantitative Methods · Quantitative Biology 2026-03-18 Kishan KC , Rui Li , Paribesh Regmi , Anne R. Haake

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Machine Learning · Computer Science 2025-08-26 XiaYu Liu , Chao Fan , Yang Liu , Hou-biao Li

Predicting clinical outcomes to anti-cancer drugs on a personalized basis is challenging in cancer treatment due to the heterogeneity of tumors. Traditional computational efforts have been made to model the effect of drug response on…

Machine Learning · Computer Science 2022-07-12 Jie Gao , Jing Hu , Wanqing Sun , Yili Shen , Xiaonan Zhang , Xiaomin Fang , Fan Wang , Guodong Zhao

In line with recent advances in neural drug design and sensitivity prediction, we propose a novel architecture for interpretable prediction of anticancer compound sensitivity using a multimodal attention-based convolutional encoder. Our…

Geometric deep learning has demonstrated a great potential in non-Euclidean data analysis. The incorporation of geometric insights into learning architecture is vital to its success. Here we propose a curvature-enhanced graph convolutional…

Quantitative Methods · Quantitative Biology 2023-06-27 Cong Shen , Pingjian Ding , Junjie Wee , Jialin Bi , Jiawei Luo , Kelin Xia

The study of high-throughput genomic profiles from a pharmacogenomics viewpoint has provided unprecedented insights into the oncogenic features modulating drug response. A recent screening of ~1,000 cancer cell lines to a collection of…

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