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Is Structure-Based Drug Design Ready for Selectivity Optimization?

, , , , , and . J. Chem. Inf. Model., 60 (12): 6211-6227 (2020)

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TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data., , , and . J. Cheminformatics, 11 (1): 29:1-29:7 (2019)ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities., , , , , , , and . J. Chem. Inf. Model., 61 (7): 3255-3272 (2021)KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome., , , , and . J. Chem. Inf. Model., 62 (10): 2600-2616 (2022)Transition from Academia to Industry and Back., and . J. Chem. Inf. Model., 58 (8): 1469-1472 (2018)OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database., , and . J. Open Source Softw., 7 (69): 3951 (2022)Is Structure-Based Drug Design Ready for Selectivity Optimization?, , , , , and . J. Chem. Inf. Model., 60 (12): 6211-6227 (2020)TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research., , , , , , , , , and 1 other author(s). Nucleic Acids Res., 50 (W1): 753-760 (2022)Assessing the calibration in toxicological in vitro models with conformal prediction., , , , , , and . J. Cheminformatics, 13 (1): 35 (2021)Transformers for molecular property prediction: Lessons learned from the past five years., , , and . CoRR, (2024)Advances and Challenges in Computational Target Prediction., , , , , , and . J. Chem. Inf. Model., 59 (5): 1728-1742 (2019)