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Identifying digenic disease genes via machine learning in the Undiagnosed Diseases Network, , , , , , , and . Am. J. Hum. Genet., 108 (10): 1946--1963 (October 2021)Application of machine learning approaches on quantitative structure activity relationships, , , , and . 2009 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology, (March 2009)BCL::Mol2D—a robust atom environment descriptor for QSAR modeling and lead optimization, , , and . Journal of Computer-Aided Molecular Design, 33 (5): 477–486 (April 2019)General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps, , , and . Journal of Chemical Information and Modeling, 61 (2): 603–620 (January 2021)Benchmarking Ligand-Based Virtual High-Throughput Screening with the PubChem Database, , , , , , and . Molecules, 18 (1): 735–756 (January 2013)Strand‐loop‐strand motifs: Prediction of hairpins and diverging turns in proteins, , and . Proteins: Structure, Function, and Bioinformatics, 54 (2): 282–288 (December 2003)A Novel Method for Guiding Protein-Ligand Docking with QSAR-Derived Pharmacophore Maps, and . Biophysical Journal, 100 (3): 394a–395a (February 2011)Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors, , , , , , , and . bioRxiv, (2024)Improving the modeling of extracellular ligand binding pockets in RosettaGPCR for conformational selection, , and . Int. J. Mol. Sci., (April 2023)Introduction to the BioChemical Library (BCL): An application-based open-source toolkit for integrated cheminformatics and machine learning in computer-aided drug discovery, , , , , , , , , and . Front. Pharmacol., (February 2022)