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Venn-Abers predictors for improved compound iterative screening in drug discovery., , , , and . COPA, volume 91 of Proceedings of Machine Learning Research, page 201-219. PMLR, (2018)Automated Recycling of Chemistry for Virtual Screening and Library Design., , and . Journal of Chemical Information and Modeling, 52 (7): 1777-1786 (2012)Investigating Pharmacological Similarity by Charting Chemical Space., , , , , , and . Journal of Chemical Information and Modeling, 55 (11): 2375-2390 (2015)Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition., , , , , , , , , and 2 other author(s). J. Chem. Inf. Model., 57 (3): 445-453 (2017)LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design., , , , , , and . J. Chem. Inf. Model., 62 (9): 2046-2063 (2022)ChemGPS-NPWeb: chemical space navigation online., , , , , and . J. Comput. Aided Mol. Des., 23 (4): 253-259 (2009)Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors., , , , , , , and . J. Chem. Inf. Model., 59 (3): 1230-1237 (2019)ProSAR: A New Methodology for Combinatorial Library Design., , , , , , , , and . J. Chem. Inf. Model., 49 (3): 603-614 (2009)Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks., , , and . CoRR, (2017)Multifingerprint Based Similarity Searches for Targeted Class Compound Selection., , , and . Journal of Chemical Information and Modeling, 46 (3): 1201-1213 (2006)