We are excited to share that our latest publication on Freedom Space 3.0 is now out! https://pubs.acs.org/doi/10.1021/acs.jcim.5c01912

Freedom Space 3.0 is a chemical library of 5 billion synthetically accessible small molecules, derived from ML-based filtering of building blocks and 10 well-validated chemical transformations.

In this work, we computationally evaluated the physicochemical properties, diversity, and synthetic accessibility of Freedom Space 3.0. Importantly, experimental validation showed an >80% synthesis success rate within 4-6 weeks on a set of 700 molecules - proving its value in accelerating hit finding and follow-up workflows.

Thanks to all co-authors - Anna Kapeliukha, Serhii Hlotov, Mykola Protopopov, Igor Dzyuba, Maryna Vasylchuk, Dmitriy M. Panov, Olga Tarkhanova, and Yurii Moroz - for this excellent collaboration!