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Understanding complex biological macromolecules, especially proteins, is vital for grasping their diverse chemical functions with direct impact in biology and pharmacology. While techniques like X-ray crystallography and cryo-electron…

Biomolecules · Quantitative Biology 2024-04-12 S. H. Mejias , A. L. Cortajarena , R. Mincigrucci , C. Svetina , C. Masciovecchio

Therapeutic antibody candidates often require extensive engineering to improve key functional and developability properties before clinical development. This can be achieved through iterative design, where starting molecules are optimized…

Machine Learning · Computer Science 2025-09-23 Aniruddh Raghu , Sebastian Ober , Maxwell Kazman , Hunter Elliott

Identifying disease genes from human genome is an important and fundamental problem in biomedical research. Despite many publications of machine learning methods applied to discover new disease genes, it still remains a challenge because of…

Quantitative Methods · Quantitative Biology 2017-05-23 Peng Yang

Validation metrics are key for the reliable tracking of scientific progress and for bridging the current chasm between artificial intelligence (AI) research and its translation into practice. However, increasing evidence shows that…

Deep learning has deeply influenced protein science, enabling breakthroughs in predicting protein properties, higher-order structures, and molecular interactions. This paper introduces DeepProtein, a comprehensive and user-friendly deep…

Machine Learning · Computer Science 2025-06-17 Jiaqing Xie , Tianfan Fu

Enzyme mining is rapidly evolving as a data-driven strategy to identify biocatalysts with tailored functions from the vast landscape of uncharacterized proteins. The integration of machine learning into these workflows enables…

Biomolecules · Quantitative Biology 2025-07-11 Yanzi Zhang , Felix Moorhoff , Sizhe Qiu , Wenjuan Dong , David Medina-Ortiz , Jing Zhao , Mehdi D. Davari

The goal of cancer immunotherapy is to boost a patient's immune response to a tumor. Yet, the design of an effective immunotherapy is complicated by various factors, including a potentially immunosuppressive tumor microenvironment,…

Tissues and Organs · Quantitative Biology 2017-06-29 Anna Konstorum , Anthony T. Vella , Adam J. Adler , Reinhard Laubenbacher

Artificial intelligence represents a new frontier in human medicine that could save more lives and reduce the costs, thereby increasing accessibility. As a consequence, the rate of advancement of AI in cancer medical imaging and more…

The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity…

Machine Learning · Computer Science 2024-10-22 Ho-Joon Lee , Prashant S. Emani , Mark B. Gerstein

Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug…

Artificial Intelligence · Computer Science 2023-07-14 Catrin Hasselgren , Tudor I. Oprea

In cancer therapeutics, protein-metal binding mechanisms critically govern the pharmacokinetics and targeting efficacy of drugs, thereby fundamentally shaping the rational design of anticancer metallodrugs. While conventional laboratory…

When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very…

Human-Computer Interaction · Computer Science 2019-09-25 Katarína Furmanová , Adam Jurčík , Barbora Kozlíková , Helwig Hauser , Jan Byška

Proteomics will celebrate its 20th year in 2014. In this relatively short period of time, it has invaded most areas of biology and its use will probably continue to spread in the future. These two decades have seen a considerable increase…

Genomics · Quantitative Biology 2014-03-24 Thierry Rabilloud , Pierre Lescuyer

Biomedical information extraction (BioIE) is important to many applications, including clinical decision support, integrative biology, and pharmacovigilance, and therefore it has been an active research. Unlike existing reviews covering a…

Computation and Language · Computer Science 2016-06-28 Feifan Liu , Jinying Chen , Abhyuday Jagannatha , Hong Yu

Discrete biomarkers derived as cell densities or counts from tissue microarrays and immunostaining are widely used to study immune signatures in relation to survival outcomes in cancer. Although routinely collected, these signatures are not…

In biomedical imaging, deep learning-based methods are state-of-the-art for every modality (virtual slides, MRI, etc.) In histopathology, these methods can be used to detect certain biomarkers or classify lesions. However, such techniques…

Computer Vision and Pattern Recognition · Computer Science 2023-03-10 Adrien Nivaggioli , Nicolas Pozin , Rémy Peyret , Stéphane Sockeel , Marie Sockeel , Nicolas Nerrienet , Marceau Clavel , Clara Simmat , Catherine Miquel

This study investigates the current landscape and future directions of protein foundation model research. While recent advancements have transformed protein science and engineering, the field lacks a comprehensive benchmark for fair…

Biomolecules · Quantitative Biology 2025-06-19 Zhangyang Gao , Hao Wang , Cheng Tan , Chenrui Xu , Mengdi Liu , Bozhen Hu , Linlin Chao , Xiaoming Zhang , Stan Z. Li

Motivation: ``Molecular signatures'' or ``gene-expression signatures'' are used to predict patients' characteristics using data from coexpressed genes. Signatures can enhance understanding about biological mechanisms and have diagnostic…

Quantitative Methods · Quantitative Biology 2007-05-23 Ramon Diaz-Uriarte

Artificial Intelligence (AI) has already made a huge impact on our current technological trends. Through AI developments, machines are now given power and intelligence to behave and work like human mind. In this research project, we propose…

Computers and Society · Computer Science 2018-08-07 Rida Sara Khan , Asad Ali Zardar , Zeeshan Bhatti

Data-driven science is an emerging paradigm where scientific discoveries depend on the execution of computational AI models against rich, discipline-specific datasets. With modern machine learning frameworks, anyone can develop and execute…

Machine Learning · Computer Science 2022-08-09 Seth Ockerman , John Wu , Christopher Stewart
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