Designing Compound Subsets: Comparison of Random and Rational Approaches Using Statistical Simulation. - Siew K. Yeap; Rosalind J. Walley; Michael Snarey; Willem P. van Hoorn; Jonathan S. Mason (J. Chem. Inf. Model., 2007)

Searching Chemical Space with the Bayesian Idea Generator. - Willem P. van Hoorn; Andrew Bell (J. Chem. Inf. Model., 2009)

Predicting cytotoxicity from heterogeneous data sources with Bayesian learning. - Sarah R. Langdon; Joanna Mulgrew; Gaia Valeria Paolini; Willem P. van Hoorn (J. Cheminformatics, 2010)

Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics. - Wan F. Lau; Jane M. Withka; David Hepworth; Thomas V. Magee; Yuhua J. Du; Gregory A. Bakken; Michael D. Miller; Zachary S. Hendsch; Venkataraman Thanabal; Steve A. Kolodziej; Li Xing; Qiyue Hu; et al. (J. Comput. Aided Mol. Des., 2011)

Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space. - Daniel J. Woodward; Anthony R. Bradley; Willem P. van Hoorn (J. Chem. Inf. Model., 2022)

Testing the limits of SMILES-based de novo molecular generation with curriculum and deep reinforcement learning. - Maranga Mokaya; Fergus Imrie; Willem P. van Hoorn; Aleksandra Kalisz; Anthony R. Bradley; Charlotte M. Deane (Nat. Mac. Intell., 2023)