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To enable personalized cancer treatment, machine learning models have been developed to predict drug response as a function of tumor and drug features. However, most algorithm development efforts have relied on cross validation within a…

Personalizing drug prescriptions in cancer care based on genomic information requires associating genomic markers with treatment effects. This is an unsolved challenge requiring genomic patient data in yet unavailable volumes as well as…

Predicting the response of a specific cancer to a therapy is a major goal in modern oncology that should ultimately lead to a personalised treatment. High-throughput screenings of potentially active compounds against a panel of genomically…

Accurate and robust drug response prediction is of utmost importance in precision medicine. Although many models have been developed to utilize the representations of drugs and cancer cell lines for predicting cancer drug responses (CDR),…

Quantitative Methods · Quantitative Biology 2023-11-22 Xiaoqiong Xia , Chaoyu Zhu , Yuqi Shan , Fan Zhong , Lei Liu

Cancer cell lines have frequently been used to link drug sensitivity and resistance with genomic profiles. To capture genomic complexity in cancer, the Cancer Genome Project (CGP) (Garnett et al., 2012) screened 639 human tumor cell lines…

Applications · Statistics 2017-02-09 Hongmei Liu , J. Sunil Rao

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

Resistance to therapy remains a significant challenge in cancer treatment, often due to the presence of a stem-like cell population that drives tumor recurrence post-treatment. Moreover, many anticancer therapies induce plasticity,…

Populations and Evolution · Quantitative Biology 2024-12-25 Chenyu Wu , Einar Bjarki Gunnarsson , Jasmine Foo , Kevin Leder

Early identification of sensitive cancer cell lines is essential for accelerating biomarker discovery and elucidating drug mechanism of action. Given the efficiency and low cost of small-scale drug screens relative to extensive omics…

Quantitative Methods · Quantitative Biology 2025-10-24 Abbi Abdel-Rehim , Emma Tate , Larisa N. Soldatova , Ross D. King

Phenotype-based screening has attracted much attention for identifying cell-active compounds. Transcriptional and proteomic profiles of cell population or single cells are informative phenotypic measures of cellular responses to…

Quantitative Methods · Quantitative Biology 2023-11-20 Wei Huang , Aichun Zhu , Hui Liu

We investigate molecular mechanisms of resistant or sensitive response of cancer drug combination therapies in an inductive and interpretable manner. Though deep learning algorithms are widely used in the drug synergy prediction problem, it…

Machine Learning · Computer Science 2021-05-18 Zehao Dong , Heming Zhang , Yixin Chen , Fuhai Li

Personalized cancer treatment requires a thorough understanding of complex interactions between drugs and cancer cell lines in varying genetic and molecular contexts. To address this, high-throughput screening has been used to generate…

Machine Learning · Computer Science 2023-07-03 Vishal Dey , Xia Ning

Cancer claims millions of lives yearly worldwide. While many therapies have been made available in recent years, by in large cancer remains unsolved. Exploiting computational predictive models to study and treat cancer holds great promise…

Quantitative Methods · Quantitative Biology 2022-11-22 Alexander Partin , Thomas S. Brettin , Yitan Zhu , Oleksandr Narykov , Austin Clyde , Jamie Overbeek , Rick L. Stevens

Building and expanding on principles of statistics, machine learning, and scientific inquiry, we propose the predictability, computability, and stability (PCS) framework for veridical data science. Our framework, comprised of both a…

Machine Learning · Statistics 2022-06-08 Bin Yu , Karl Kumbier

Informed selection of drug candidates for laboratory experimentation provides an efficient means of identifying suitable anti-cancer treatments. The advancement of artificial intelligence has led to the development of computational models…

The rise of single-cell sequencing technologies has revolutionized the exploration of drug resistance, revealing the crucial role of cellular heterogeneity in advancing precision medicine. By building computational models from existing…

Genomics · Quantitative Biology 2025-02-05 Yu-An Huang , Xiyue Cao , Zhu-Hong You , Yue-Chao Li , Xuequn Shang , Zhi-An Huang

Cancer survival prediction is an active area of research that can help prevent unnecessary therapies and improve patient's quality of life. Gene expression profiling is being widely used in cancer studies to discover informative biomarkers…

Machine Learning · Computer Science 2016-11-18 Hamid Reza Hassanzadeh , John H. Phan , May D. Wang

We investigate a long-debated question, which is how to create predictive models of recidivism that are sufficiently accurate, transparent, and interpretable to use for decision-making. This question is complicated as these models are used…

Machine Learning · Statistics 2020-10-20 Jiaming Zeng , Berk Ustun , Cynthia Rudin

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…

Accurately predicting drug responses to cancer is an important problem hindering oncologists' efforts to find the most effective drugs to treat cancer, which is a core goal in precision medicine. The scientific community has focused on…

Machine Learning · Computer Science 2016-12-06 Turki Turki , Zhi Wei

Crystal structure prediction (CSP) is a useful tool in pharmaceutical development for identifying and assessing risks associated with polymorphism, yet widespread adoption has been hindered by high computational costs and the need for both…

Chemical Physics · Physics 2025-07-23 Zachary L. Glick , Derek P. Metcalf , Scott F. Swarthout
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