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Decision-making in personalized medicine such as cancer therapy or critical care must often make choices for dosage combinations, i.e., multiple continuous treatments. Existing work for this task has modeled the effect of multiple…

Machine Learning · Computer Science 2023-10-30 Jonas Schweisthal , Dennis Frauen , Valentyn Melnychuk , Stefan Feuerriegel

The concept of personalised medicine in cancer therapy is becoming increasingly important. There already exist drugs administered specifically for patients with tumours presenting well-defined mutations. However, the field is still in its…

Biomolecules · Quantitative Biology 2024-08-26 Abbi Abdel-Rehim , Oghenejokpeme Orhobor , Gareth Griffiths , Larisa Soldatova , Ross D. King

Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery. In recent years, Deep Learning approaches have been applied to problems in the domain such as Drug-Target Interaction Prediction and have shown…

Machine Learning · Computer Science 2020-04-28 Brighter Agyemang , Wei-Ping Wu , Michael Y. Kpiebaareh , Ebenezer Nanor

Large-scale Electronic Health Record (EHR) databases have become indispensable in supporting clinical decision-making through data-driven treatment recommendations. However, existing medication recommender methods often struggle with a user…

Machine Learning · Computer Science 2026-02-02 Arya Hadizadeh Moghaddam , Mohsen Nayebi Kerdabadi , Dongjie Wang , Mei Liu , Zijun Yao

For large libraries of small molecules, exhaustive combinatorial chemical screens become infeasible to perform when considering a range of disease models, assay conditions, and dose ranges. Deep learning models have achieved state of the…

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

Machine Learning · Computer Science 2021-07-07 J. Wang , X. Liu , S. Shen , L. Deng , H. Liu*

Among the machine learning applications to business, recommender systems would take one of the top places when it comes to success and adoption. They help the user in accelerating the process of search while helping businesses maximize…

Information Retrieval · Computer Science 2019-07-23 Kiran Rama , Pradeep Kumar , Bharat Bhasker

Early phase, personalized dose-finding trials for combination therapies seek to identify patient-specific optimal biological dose (OBD) combinations, which are defined as safe dose combinations which maximize therapeutic benefit for a…

Methodology · Statistics 2024-04-18 James Willard , Shirin Golchi , Erica EM Moodie

Current pharmaceutical formulation development still strongly relies on the traditional trial-and-error approach by individual experiences of pharmaceutical scientists, which is laborious, time-consuming and costly. Recently, deep learning…

Machine Learning · Computer Science 2018-12-05 Yilong Yang , Zhuyifan Ye , Yan Su , Qianqian Zhao , Xiaoshan Li , Defang Ouyang

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Machine Learning · Computer Science 2023-01-18 Zhihang Hu , Qinze Yu , Yucheng Guo , Taifeng Wang , Irwin King , Xin Gao , Le Song , Yu Li

Drug resistance is still a major challenge in cancer therapy. Drug combination is expected to overcome drug resistance. However, the number of possible drug combinations is enormous, and thus it is infeasible to experimentally screen all…

Genomics · Quantitative Biology 2018-11-20 Tianyu Zhang , Liwei Zhang , Philip R. O. Payne , Fuhai Li

With the advancement in drug development, multiple treatments are available for a single disease. Patients can often benefit from taking multiple treatments simultaneously. For example, patients in Clinical Practice Research Datalink (CPRD)…

Applications · Statistics 2018-04-17 Muxuan Liang , Ye Ting , Haoda Fu

Computer-aided drug discovery is an essential component of modern drug development. Therein, deep learning has become an important tool for rapid screening of billions of molecules in silico for potential hits containing desired chemical…

Collaborative Filtering (CF) is widely used in large-scale recommendation engines because of its efficiency, accuracy and scalability. However, in practice, the fact that recommendation engines based on CF require interactions between users…

Information Retrieval · Computer Science 2016-11-18 Jianbo Yuan , Walid Shalaby , Mohammed Korayem , David Lin , Khalifeh AlJadda , Jiebo Luo

Motivation: Drug combination is a sensible strategy for disease treatment by improving the efficacy and reducing concomitant side effects. Due to the large number of possible combinations among candidate compounds, exhaustive screening is…

Quantitative Methods · Quantitative Biology 2020-02-26 Liang Yu , Mingfei Xia , Lin Gao

Chemotherapy is one of the primary modalities of cancer treatment. Chemotherapy drug administration is a complex problem that often requires expensive clinical trials to evaluate potential regimens. One way to alleviate this burden and…

Optimization and Control · Mathematics 2021-11-04 Temitayo Ajayi , Seyedmohammadhossein Hosseinian , Andrew J. Schaefer , Clifton D. Fuller

The characterization of drug-protein interactions is crucial in the high-throughput screening for drug discovery. The deep learning-based approaches have attracted attention because they can predict drug-protein interactions without…

Machine Learning · Computer Science 2020-12-22 QHwan Kim , Joon-Hyuk Ko , Sunghoon Kim , Nojun Park , Wonho Jhe

Identification of optimal dose combinations in early phase dose-finding trials is challenging, due to the trade-off between precisely estimating the many parameters required to flexibly model the possibly non-monotonic dose-response…

Methodology · Statistics 2024-02-13 James Willard , Shirin Golchi , Erica E. M. Moodie , Bruno Boulanger , Bradley P. Carlin

Active learning selects the most informative samples from the unlabelled dataset to annotate in the context of a limited annotation budget. While numerous methods have been proposed for subsequent sample selection based on an initialized…

Machine Learning · Computer Science 2024-03-28 Han Yuan , Chuan Hong

We consider the optimal design problem for identifying effective dose combinations within drug combination studies where the effect of the combination of two drugs is investigated. Drug combination studies are becoming increasingly…

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