Andrew McNutt
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GNINA 1.0: molecular docking with deep learning
AT McNutt, P Francoeur, R Aggarwal, T Masuda, R Meli, M Ragoza, ...
Journal of Cheminformatics 13 (1), 1-20, 2021
Improving ΔΔG Predictions with a Multitask Convolutional Siamese Network
AT McNutt, DR Koes
Journal of Chemical Information and Modeling 62 (8), 1819-1829, 2022
In situ classification of cell types in human kidney tissue using 3D nuclear staining
A Woloshuk, S Khochare, AF Almulhim, AT McNutt, D Dean, D Barwinska, ...
Cytometry Part A 99 (7), 707-721, 2021
Integrated Cytometry With Machine Learning Applied to High-Content Imaging of Human Kidney Tissue for In Situ Cell Classification and Neighborhood Analysis
S Winfree, AT McNutt, S Khochare, TJ Borgard, D Barwinska, AR Sabo, ...
Laboratory Investigation 103 (6), 100104, 2023
Conformer Generation for Structure-Based Drug Design: How Many and How Good?
AT McNutt, F Bisiriyu, S Song, A Vyas, GR Hutchison, DR Koes
Journal of Chemical Information and Modeling 63 (21), 6598-6607, 2023
Open-ComBind: harnessing unlabeled data for improved binding pose prediction
AT McNutt, DR Koes
Journal of Computer-Aided Molecular Design 38 (1), 1-12, 2024
Condensing Molecular Docking CNNs via Knowledge Distillation
A McNutt, Y Li, P Francoeur, D Koes
Comparison of Supervised Machine Learning and Probabilistic Approaches for Record Linkage
AT McNutt, SJ Grannis, N Bo, H Xu, SN Kasthurirathne
AMIA Informatics summit 2019 Conference Proceedings., 2020
Exploring∆∆ G prediction with Siamese Networks
AT McNutt, D Koes
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