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General purpose structure-based drug discovery neural network score functions with human-interpretable pharmacophore maps

B. Brown, J. Mendenhall, A. Geanes, and J. Meiler. J. Chem. Inf. Model., 61 (2): 603--620 (February 2021)

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Improving the modeling of extracellular ligand binding pockets in RosettaGPCR for conformational selectionF. Liessmann, G. Künze, and J. Meiler. Int. J. Mol. Sci., (April 2023)Identifying digenic disease genes via machine learning in the Undiagnosed Diseases NetworkS. Mukherjee, J. Cogan, J. Newman, J. Phillips, 3rd, R. Hamid, Undiagnosed Diseases Network, J. Meiler, and J. Capra. Am. J. Hum. Genet., 108 (10): 1946--1963 (October 2021)Introduction to the BioChemical Library (BCL): An application-based open-source toolkit for integrated cheminformatics and machine learning in computer-aided drug discoveryB. Brown, O. Vu, A. Geanes, S. Kothiwale, M. Butkiewicz, E. Lowe, Jr, R. Mueller, R. Pape, J. Mendenhall, and J. Meiler. Front. Pharmacol., (February 2022)General purpose structure-based drug discovery neural network score functions with human-interpretable pharmacophore mapsB. Brown, J. Mendenhall, A. Geanes, and J. Meiler. J. Chem. Inf. Model., 61 (2): 603--620 (February 2021)Biasing AlphaFold2 to predict GPCRs and kinases with user-defined functional or structural propertiesD. Sala, P. Hildebrand, and J. Meiler. Front. Mol. Biosci., (February 2023)Benchmarking AlphaFold2 on peptide structure predictionE. McDonald, T. Jones, L. Plate, J. Meiler, and A. Gulsevin. Structure, 31 (1): 111--119.e2 (January 2023)Docking cholesterol to integral membrane proteins with RosettaB. Marlow, G. Kuenze, J. Meiler, and J. Koehler Leman. PLoS Comput. Biol., 19 (3): e1010947 (March 2023)RosettaCM for antibodies with very long HCDR3s and low template availabilityP. Kodali, C. Schoeder, S. Schmitz, J. Crowe, Jr, and J. Meiler. Proteins, 89 (11): 1458--1472 (November 2021)Veratridine can bind to a site at the mouth of the channel pore at human cardiac sodium channel NaV1.5A. Gulsevin, A. Glazer, T. Shields, B. Kroncke, D. Roden, and J. Meiler. Int. J. Mol. Sci., 23 (4): 2225 (February 2022)PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand dockingS. Smith, L. Shub, and J. Meiler. PLoS One, 17 (5): e0269072 (May 2022)

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General purpose structure-based drug discovery neural network score functions with human-interpretable pharmacophore maps

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copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML General purpose structure-based drug discovery neural network score functions with human-interpretable pharmacophore maps

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General purpose structure-based drug discovery neural network score functions with human-interpretable pharmacophore maps