Recently, there has been a notable advancement in the speed of drug development for the treatment of infectious diseases worldwide thanks to the efforts of Microsoft Research and the Global Health Drug development Institute (GHDDI) (opens in new tab). The collaborative team effectively designed many small molecule inhibitors for critical target proteins of Mycobacterium tuberculosis and coronaviruses by working closely together and utilizing generative AI and foundation models. These novel inhibitors exhibit exceptional bioactivities that either match or exceed those of the most well-known lead compounds.
The team’s collaborative efforts in generative AI, molecular physicochemical modeling, and iterative feedback loops between scientists and AI technologies are all responsible for this success. The collaborative team was able to obtain these remarkable achievements in just five months, when it normally takes several years to discover and confirm such molecules in vitro. This was made possible by the acceleration of AI. This study also demonstrates the enormous potential of AI in assisting researchers in finding or producing the fundamental components required to produce efficient cures for infectious diseases, which continue to endanger the health and lives of people everywhere.
For instance, the World Health Organization (WHO), the Centers for Disease Control, and numerous other sources report that since 2019, there have been over 772 million confirmed cases of COVID-19 globally and about 7 million fatalities from the virus. Vaccines have decreased the disease’s incidence and fatality rate, but the coronavirus still poses a major threat to world health since it is always evolving and changing. According to the World Health Organization, tuberculosis remains one of the biggest infectious disease causes of death, with COVID-19 coming in second in 2022 with 10.6 million cases of TB and 1.3 million deaths worldwide (the latest data available).
establishing the framework for novel therapies for infectious diseases
With a wealth of experience in both property prediction and molecular production, Microsoft Research has built and trained sizable AI models specifically tailored for proteins and molecules. Microsoft Research created and still owns an AI model for molecule creation that is suited for particular protein targets based on those experiences. Data scientists and medicinal chemists from GHDDI virtually screened and further improved the resulting compounds. Compound synthesis and wet-lab investigations were then conducted to quantify bioactivities. The Microsoft research team used the testing data to develop the AI model and create new compounds.
The successful synthesis of new compounds for protein targets in Mycobacterium TB and coronaviruses SARS-CoV-2 is made possible by this AI-expert-experiment integrated process. The collaborative team accelerated the structure-based drug development process in less than five months by designing multiple chemical compounds that effectively block the essential target proteins of these infections.
AI-generated compounds stand out for their unique scaffold architectures, which are significant because they open the door to the possibility of these molecules being developed into a distinct class of therapeutic candidates. These new structures not only address the growing problem of antimicrobial resistance (AMR), which is a significant obstacle in treating infectious diseases as COVID-19 and tuberculosis, but also hold the promise of more potent treatments.
“We face unprecedented challenges in the current scientific research landscape, but we also have unprecedented opportunities,” GHDDI head Dr. Sheng Ding stated. Innovation is the primary driver of scientific progress and a vital component in tackling global health issues. I’m thrilled about our partnership with Microsoft Research and pleased with the advancements we’ve made together. Our combined efforts will undoubtedly improve R&D efficiency and speed up the drug discovery process.
He said, “This shows a collaboration that crosses boundaries and disciplines.” Our synergistic abilities will propel pharmaceutical research forward, opening up new frontiers for scientific investigation. We hope to use these cutting-edge technologies in previously unexplored areas of the life sciences in the future. We will be able to address global health concerns with more thorough, insightful, and useful solutions as a result.
