This newsletter marks the completion of the initial phase of the AI and ML Community of Experts project. It is an opportune moment to look back at what we accomplished over the last four years and to seek funding for the AI/ML CoE for 2023.

• Our community presented many use cases in AI and ML for drug discovery in our event program. So far, we created 31 webinars, plus organized events in all Pistoia Alliance conferences since 2018. This is on average one event per month. A particular effort was made to find expert speakers on a wide variety of topics, aiming to cover the entire pharma R&D value chain, from early-stage CADD to synthetic patients in clinical trials, and from emergent regulatory practices in AI to valuation of AI technology investments.
• Our community served as an incubator for new Pistoia Alliance projects. One such project addresses the FAIR annotation of biological assay protocols using NLP technology (a.k.a. “DataFAIRy”). Two more nascent projects viz: Good Machine Learning Practices (GMLP) and drug repositioning with AI, are in active development.
• Our initial effort in AI-assisted drug repurposing received the Most Innovative Award in the 2020 Bio-IT World Conference.
• A paper “Best practices for artificial intelligence in life sciences research” was published by the members of our community in the Drug Discovery Today in 2021.

In the next phase of the Pistoia Alliance AI and ML CoE we would like to complete the Good Machine Learning Practices development with another publication, and to further explore and catalogue AI use cases and applications for the benefit of the Pistoia Alliance community.

Thanks to a generous round of seed funding by our sponsors and very careful management of expenses we have been able to operate without any additional investment. However, the AI/ML CoE will need new funding to support its work in 2023. If you can invest in Pistoia Alliance projects in 2023, please consider the AI/ML CoE.

View the recording of our most recent webinar “Generative Therapeutics Design: Accelerating Drug Discovery with AI and Machine Learning” (October 19^th 2022). The application of AI and ML methods in drug discovery are maturing and their utility and impact are likely to permeate many aspects of drug discovery. Numerous methods, however, utilize structure-activity relationship (SAR) data without explicit use of 3D structural information of the ligand protein complex. Gilead is using BIOVIA’s Generative Therapeutics Design solution (GTD) to take advantage of 3D structural models, i.e., pharmacophoric representation of ligand protein interaction as well as typical docking/scoring steps. Using Gilead’s SAR data set pertaining to the discovery of spleen tyrosine kinase (SYK) inhibitors Entospletinib and Lanraplenib they found that common types of problems in medicinal chemistry can be effectively addressed with Generative Therapeutics Design.

Please have a look at these recent developments in AI:

• AI could tackle pharmaceutical manufacturing bottlenecks
• Regulatory oversight of medical AI systems is key to their success or failure in the clinic, as the recent Epic study shows.
• ML Commons provides benchmarks, data sets, and pre-packaged ML models for various areas of knowledge.
• AI generative models can design new proteins according to desired constraints. There is some experimental confirmation for the novel protein folds already, indicating an intriguing possibility of protein engineering on previously impossible scale.
• AlphaCode creates computer programs. If successful, such systems will remove the need to code in order to program, taking the tedious work out of software development, but leaving the creative part - problem formulation - to the human mind.

 Wishing you relaxing holidays and a happy New Year!

The Artificial Intelligence and Machine Learning Community is a great example of the value the Pistoia Alliance delivers to its members. There has never been a more important time to collaborate as an industry, and we hope you find our CoE inspiring and informative.  If you would like to find out more about the benefits of Pistoia Alliance membership and how you can get involved with all the different initiatives we run, please send an email to Membership@PistoiaAlliance.org.