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Cancer remains a global challenge due to its growing clinical and economic burden. Its uniquely personal manifestation, which makes treatment difficult, has fuelled the quest for personalized treatment strategies. Thus, genomic profiling is…

Despite considerable progress in genome- and proteome-based high-throughput screening methods and in rational drug design, the increase in approved drugs in the past decade did not match the increase of drug development costs. Network…

Molecular Networks · Quantitative Biology 2013-05-14 Peter Csermely , Tamas Korcsmaros , Huba J. M. Kiss , Gabor London , Ruth Nussinov

CXCR7, a G-protein-coupled chemokine receptor, has recently emerged as a key player in cancer progression, particularly in driving angiogenesis and metastasis. Despite its significance, currently, few effective inhibitors exist for…

Biomolecules · Quantitative Biology 2025-05-20 Belaguppa Manjunath Ashwin Desai , Merla Sudha , Suvarna Ghosh , Pronama Biswas

GNN-based methods have achieved excellent results as a mainstream task in drug response prediction tasks in recent years. Traditional GNN methods use only the atoms in a drug molecule as nodes to obtain the representation of the molecular…

Biomolecules · Quantitative Biology 2024-12-12 Kun Li , Jia Wu , Bo Du , Sergey V. Petoukhov , Huiting Xu , Zheman Xiao , Wenbin Hu

AI-driven drug response prediction holds great promise for advancing personalized cancer treatment. However, the inherent heterogenity of cancer and high cost of data generation make accurate prediction challenging. In this study, we…

Machine Learning · Computer Science 2025-05-14 Till Rossner , Ziteng Li , Jonas Balke , Nikoo Salehfard , Tom Seifert , Ming Tang

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

Exploratory cancer drug studies test multiple tumor cell lines against multiple candidate drugs. The goal in each paired (cell line, drug) experiment is to map out the dose-response curve of the cell line as the dose level of the drug…

Machine Learning · Statistics 2021-03-23 Wesley Tansey , Christopher Tosh , David M. Blei

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Machine Learning · Statistics 2022-12-01 Pietro Bongini , Elisa Messori , Niccolò Pancino , Monica Bianchini

Cancer is a primary cause of human death, but discovering drugs and tailoring cancer therapies are expensive and time-consuming. We seek to facilitate the discovery of new drugs and treatment strategies for cancer using variational…

Machine Learning · Computer Science 2021-04-16 Hongyuan Dong , Jiaqing Xie , Zhi Jing , Dexin Ren

Phenomenological screening of small molecule libraries for anticancer activity yields potentially interesting candidate molecules, with a bottleneck in the determination of drug targets and the mechanism of anticancer action. A novel…

Molecular Networks · Quantitative Biology 2015-06-11 Alexey Chernobrovkin , Consuelo Marin Vicente , Neus Visa , Roman A. Zubarev

Acute Myeloid Leukemia (AML) is a highly aggressive blood cancer with low survival rates. Hence, emphasizing the importance of the urgent need for effective treatment modalities. In recent times, the advances in cancer genomics have…

Other Quantitative Biology · Quantitative Biology 2025-12-09 Sadia Ruhama

De novo molecular design has facilitated the exploration of large chemical space to accelerate drug discovery. Structure-based de novo method can overcome the data scarcity of active ligands by incorporating drug-target interaction into…

Biomolecules · Quantitative Biology 2022-09-16 Yaqin Li , Lingli Li , Yongjin Xu , Yi Yu

Practically, all chemotherapeutic agents lead to drug resistance. Clinically, it is a challenge to determine whether resistance arises prior to, or as a result of, cancer therapy. Further, a number of different intracellular and…

Populations and Evolution · Quantitative Biology 2014-12-03 Jana L. Gevertz , Zahra Aminzare , Kerri-Ann Norton , Judith Perez-Velazquez , Alexandria Volkening , Katarzyna A. Rejniak

Early detection of clinical outcomes such as cancer may be predicted based on longitudinal biomarker measurements. Tracking longitudinal biomarkers as a way to identify early disease onset may help to reduce mortality from diseases like…

Individual cancer cells carry a bewildering number of distinct genomic alterations i.e., copy number variations and mutations, making it a challenge to uncover genomic-driven mechanisms governing tumorigenesis. Here we performed…

A prototype for a web application was designed and implemented as a guide to be used by clinicians when designing the best drug therapy for a specific cancer patient, given biological data derived from the patients tumor tissue biopsy. A…

Molecular Networks · Quantitative Biology 2014-05-15 Elinor Velasquez , Jorge Soto-Andrade , Ben Bongalon

Cellular response to a perturbation is the result of a dynamic system of biological variables linked in a complex network. A major challenge in drug and disease studies is identifying the key factors of a biological network that are…

Applications · Statistics 2014-09-02 Lisa M. Pham , Luis Carvalho , Scott Schaus , Eric D. Kolaczyk

Signaling proteins are an important topic in drug development due to the increased importance of finding fast, accurate and cheap methods to evaluate new molecular targets involved in specific diseases. The complexity of the protein…

Quantitative Methods · Quantitative Biology 2019-04-11 Carlos Fernandez-Lozano , Ruben F. Cuinas , Jose A. Seoane , Enrique Fernandez-Blanco , Julian Dorado , Cristian R. Munteanu

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

Imaging biomarkers offer a non-invasive way to predict the response of immunotherapy prior to treatment. In this work, we propose a novel type of deep radiomic features (DRFs) computed from a convolutional neural network (CNN), which…

Computer Vision and Pattern Recognition · Computer Science 2022-06-10 Ahmad Chaddad , Paul Daniel Mingli Zhang , Saima Rathore , Paul Sargos , Christian Desrosiers , Tamim Niazi