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Rishal Aggarwal
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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), 43, 2021
3332021
MolGPT: molecular generation using a transformer-decoder model
V Bagal, R Aggarwal, PK Vinod, UD Priyakumar
Journal of Chemical Information and Modeling 62 (9), 2064-2076, 2021
2392021
DeepPocket: ligand binding site detection and segmentation using 3D convolutional neural networks
R Aggarwal, A Gupta, V Chelur, CV Jawahar, UD Priyakumar
Journal of Chemical Information and Modeling 62 (21), 5069-5079, 2021
712021
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods
M Goel, R Aggarwal, B Sridharan, PK Pal, UD Priyakumar
Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (2), e1637, 2023
132023
Latent biases in machine learning models for predicting binding affinities using popular data sets
GC Kanakala, R Aggarwal, D Nayar, UD Priyakumar
ACS omega 8 (2), 2389-2397, 2023
132023
Apobind: a dataset of ligand unbound protein conformations for machine learning applications in de novo drug design
R Aggarwal, A Gupta, U Priyakumar
arXiv preprint arXiv:2108.09926, 2021
112021
BigBind: learning from nonstructural data for structure-based virtual screening
M Brocidiacono, P Francoeur, R Aggarwal, KI Popov, DR Koes, A Tropsha
Journal of Chemical Information and Modeling 64 (7), 2488-2495, 2023
82023
Learning rmsd to improve protein-ligand scoring and pose selection
R Aggarwal, DR Koes
82020
GNINA 1.0: molecular docking with deep learning. J Cheminform 13: 43
AT McNutt, P Francoeur, R Aggarwal, T Masuda, R Meli, M Ragoza, ...
62021
MolGPT: Molecular Generation Using a Transformer-Decoder Model
R Aggarwal, U Priyakumar, V BAGAL, PK Vinod
American Chemical Society, 2021
2021
Supporting Information: GNINA 1.0: Molecular docking with deep learning
A McNutt, P Francoeur, R Aggarwal, T Masuda, R Meli, M Ragoza, ...
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