AI-Driven Drug Discovery Shines at Shanghai’s First Computational Biology Competition

Competition Overview

The first Shanghai International Computational Biology Innovation Competition wrapped up in Shanghai after more than nine months of selection and intense competition, with five teams advancing to the finals.

Evaluation combined wet‑experiment scores (70%), on‑site presentation quality, modeling process, and innovation of the modeling solution, resulting in one first‑place, two second‑place, and two third‑place awards.

First‑Place Winner

The first‑place award went to the GeminiMol team from ShanghaiTech University. Experts noted that the molecules screened by this team showed the strongest activity in wet‑lab validation and possess great development potential.

Organizers and Support

The event was organized by the Shanghai Biomedical Technology Industry Promotion Center, the Chinese Academy of Sciences Shanghai Institute of Materia Medica, China Bank Shanghai Branch, Huawei Cloud, Lingang Laboratory, Shanghai Artificial Intelligence Institute, Dongfang Meigu Group, and Shanghai Daning Asset Management Group, with execution by Shanghai Biomedical Public Technology Service Co., Ltd. and the Shanghai Biomedical Industry Technology Service Platform, and co‑supported by Shanghai Haoyuan Biomedical Technology Co., Ltd.

Strategic Context

In May 2023, the Shanghai Municipal Science and Technology Commission issued the “Shanghai Computational Biology Innovation Development Action Plan (2023‑2025)”, aiming to boost computational biology to address key scientific problems, drug discovery, and major disease prevention and treatment challenges.

The plan outlines support for algorithm development, model construction, AI‑driven drug design, the creation of a bio‑big‑data platform, talent cultivation, and the establishment of a full‑chain research paradigm by 2025.

Competition Focus: NMDA Receptor

The competition targeted the NMDA (N‑methyl‑D‑aspartate) receptor, a hot drug‑development target linked to stroke, depression, epilepsy, Alzheimer’s disease, and pain. Specifically, the GluN1/GluN3A subunit, lacking crystal‑structure data, was emphasized.

Using AI computational methods, participants sought high‑activity molecules that specifically act on the GluN1/GluN3A receptor, followed by wet‑lab validation to lay a solid foundation for further drug development and showcase robust AI algorithms.

Talent Selection and Impact

The competition adopted a “select talent and options through the contest” approach; winners not only receive prize money but also become eligible for inclusion in the Shanghai Science and Technology Innovation Action Plan’s computational biology special program.

Since its launch, the competition attracted 1,329 participants (342 teams). After preliminary screening, 86 teams entered the first round, testing 1,023 molecules in wet experiments, with 60 university teams (≈70%) and 28 Shanghai teams (≈30%).

Among the top ten teams, two were from Shanghai, while the others hailed from Beijing, Tianjin, Shandong, Hunan, Liaoning, Hubei, Jiangsu, and Sichuan, showcasing diverse and innovative team names and a spirit of scientific daring.

Award Ceremony

The award ceremony took place on September 9 during the 2024 Pujiang Innovation Forum, themed “Computational Biology Empowering Biomedicine.” Speakers from the Chinese Academy of Sciences, Huawei Cloud, Fudan University, and other institutions discussed ion‑channel drug development, AI‑driven drug discovery, AI applications in medicine, Parkinson’s disease, and data‑driven research.