Design, modular synthesis and screening of 58 shape-diverse 3-D fragments     Fragment screening is a tried and tested method of finding quality hit matter for the target of interest, fragment-based drug discovery (FBDD) is thus widely adopted in both academic and industrial settings where ligand-target co-crystal or Cryo-EM structures can be obtained. For

Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery This open access hands-on perspective offers best-practice recommendations for rigorous method comparison in the domain of ML-based small-molecule property prediction. Given the burgeoning nature of the subject matter, the authors fulfil a contemporary community need in provisioning, by example, a state-of-the-art