Tie-Yan Liu

Jan 3, 2025 | nature.com | Tie-Yan Liu

Correction to: Nature https://doi.org/10.1038/s41586-024-08127-z Published online 6 November 2024In the version of the article initially published, the reference Rackers, J. A. et al. Tinker 8: software tools for molecular design. J. Chem. Theory Comput. 14, 5273–5289 (2018) was missing and has now been added to the fourth paragraph of the “Energy and force calculations” section. This correction has been made to the HTML and PDF versions of the article.

Feb 29, 2024 | microsoft.com | Tong Wang |Bin Shao |Tie-Yan Liu |Alyssa Hughes

Molecular geometry modeling is a powerful tool for understanding the intricate relationships between molecular structure and biological activity – a field known as structure-activity relationships (SAR). The main premise of SAR is that the biological activity of a molecule is dictated by its specific chemical structure, not only the connections between nuclei but also how the molecule is twisted and arranged in a three-dimensional configuration.

Jan 16, 2024 | microsoft.com | Tie-Yan Liu |Tao Qin |Alyssa Hughes

The Global Health Drug Discovery Institute (GHDDI) (opens in new tab) and Microsoft Research recently achieved significant progress in accelerating drug discovery for the treatment of global infectious diseases. Working in close collaboration, the joint team successfully used generative AI and foundation models to design several small molecule inhibitors for essential target proteins of Mycobacterium tuberculosis and coronaviruses.