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LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design.

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Orthologue chemical space and its influence on target prediction., , , , , , , , and . Bioinform., 34 (1): 72-79 (2018)Understanding the Performance of Knowledge Graph Embeddings in Drug Discovery., , , , , and . CoRR, (2021)QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug Design., , , and . J. Chem. Inf. Model., 64 (14): 5365-5374 (2024)Temporal Evaluation of Uncertainty Quantification Under Distribution Shift., , , , and . AIDD@ICANN, volume 14894 of Lecture Notes in Computer Science, page 132-148. Springer, (2024)Molecular Topology Analysis of the Differences between Drugs, Clinical Candidate Compounds, and Bioactive Molecules., , and . J. Chem. Inf. Model., 50 (12): 2141-2150 (2010)A de novo molecular generation method using latent vector based generative adversarial network., , , , , , and . J. Cheminformatics, 11 (1): 74 (2019)Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery., , , , , , and . AIDD@ICANN, volume 14894 of Lecture Notes in Computer Science, page 58-70. Springer, (2024)MAIP: a web service for predicting blood-stage malaria inhibitors., , , , , , , , , and 6 other author(s). J. Cheminformatics, 13 (1): 13 (2021)Comparative Study of Deep Generative Models on Chemical Space Coverage., , , and . J. Chem. Inf. Model., 61 (6): 2572-2581 (2021)LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design., , , , , , and . J. Chem. Inf. Model., 62 (9): 2046-2063 (2022)