In Silico

Yinjun Jia, Bowen Gao, Jiaxin Tan, et al. Deep contrastive learning enables genome-wide virtual screening. Science. 2026;391(6781):eads9530. doi:10.1126/science.ads9530

Thomas Hartung, Maurice Whelan, Weida Tong, Robert M. Califf. Is regulatory science ready for artificial intelligence? npj Digital Medicine. 2025;8(1):1-5. doi:10.1038/s41746-025-01596-0

Alessandra Roncaglioni, Simona Kovarich, Kamel Mansouri, Igor V. Tetko. Advancing Human and Environmental Safety Science Using In Silico Methods. Chemical Research in Toxicology. 2025;38(8):1281-1282. doi:10.1021/acs.chemrestox.5c00293

Amit Gangwal, Antonio Lavecchia. Artificial intelligence in preclinical research: enhancing digital twins and organ-on-chip to reduce animal testing. Drug Discovery Today. 2025;30(5):104360. doi:10.1016/j.drudis.2025.104360

Francesca Pistollato, Fabia Furtmann, Lindsay J. Marshall, et al. Advancing the frontier of rare disease modeling: a critical appraisal of in silico technologies. npj Digital Medicine. 2025;8(1):676. doi:10.1038/s41746-025-02068-1

William C. Wright, Min Pan, Gregory A. Phelps, et al. An open-source screening platform accelerates discovery of drug combinations. Nature Communications. 2025;16(1):11005. doi:10.1038/s41467-025-66223-8

Alexandra Maertens, Thomas Luechtefeld, Jean Knight, Thomas Hartung. Alternative methods go green! Green toxicology as a sustainable approach for assessing chemical safety and designing safer chemicals. ALTEX. 2024;41(1):3-19. doi:10.14573/altex.2312291

Nicole Kleinstreuer, Thomas Hartung. Artificial intelligence (AI)-it’s the end of the tox as we know it (and I feel fine). Archives of Toxicology. 2024. doi:10.1007/s00204-023-03666-2

Danilo Bzdok, Andrew Thieme, Oleksiy Levkovskyy, Paul Wren, Thomas Ray, Siva Reddy. Data science opportunities of large language models for neuroscience and biomedicine. Neuron. 2024. doi:10.1016/j.neuron.2024.01.016

Madura KP Jayatunga, Margaret Ayers, Lotte Bruens, Dhruv Jayanth, Christoph Meier. How successful are AI-discovered drugs in clinical trials? A first analysis and emerging lessons. Drug Discovery Today. 2024;29(6):104009. doi:10.1016/j.drudis.2024.104009