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Aggarwal, Rishal
17  results:
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1

BigBind: Learning from Nonstructural Data for Structure-Bas..:

Brocidiacono, Michael ; Francoeur, Paul ; Aggarwal, Rishal...
Journal of Chemical Information and Modeling.  64 (2023)  7 - p. 2488-2495 , 2023
Link: https://doi.org/10.1021/..
 
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2

Latent Biases in Machine Learning Models for Predicting Bin..:

Kanakala, Ganesh Chandan ; Aggarwal, Rishal ; Nayar, Divya.
ACS Omega.  8 (2023)  2 - p. 2389-2397 , 2023
Link: https://doi.org/10.1021/..
 
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3

Efficient and enhanced sampling of drug‐like chemical space..:

Goel, Manan ; Aggarwal, Rishal ; Sridharan, Bhuvanesh..
WIREs Computational Molecular Science.  13 (2022)  2 - p. , 2022
Link: https://doi.org/10.1002/..
 
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4

MolGPT: Molecular Generation Using a Transformer-Decoder Mo..:

Bagal, Viraj ; Aggarwal, Rishal ; Vinod, P. K..
Journal of Chemical Information and Modeling.  62 (2021)  9 - p. 2064-2076 , 2021
Link: https://doi.org/10.1021/..
 
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5

DeepPocket: Ligand Binding Site Detection and Segmentation ..:

Aggarwal, Rishal ; Gupta, Akash ; Chelur, Vineeth..
Journal of Chemical Information and Modeling.  62 (2021)  21 - p. 5069-5079 , 2021
Link: https://doi.org/10.1021/..
 
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6

GNINA 1.0: molecular docking with deep learning:

McNutt, Andrew T. ; Francoeur, Paul ; Aggarwal, Rishal...
Journal of Cheminformatics.  13 (2021)  1 - p. , 2021
Link: https://doi.org/10.1186/..
 
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7

Latent Biases in Machine Learning Models for Predicting Bin..:

Kanakala, Ganesh Chandan ; Aggarwal, Rishal ; Nayar, Divya.
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9850481/.  , 2023
Link: http://www.ncbi.nlm.nih...
 
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8

GNINA 1.0: molecular docking with deep learning:

McNutt, Andrew T ; Francoeur, Paul ; Aggarwal, Rishal...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8191141/.  , 2021
Link: http://www.ncbi.nlm.nih...
 
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9

APObind: A Dataset of Ligand Unbound Protein Conformations ..:

Aggarwal, Rishal ; Gupta, Akash ; Priyakumar, U Deva
http://arxiv.org/abs/2108.09926.  , 2021
Link: http://arxiv.org/abs/210..
 
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10

BigBind: Learning from Nonstructural Data for Structure-Bas..:

Michael Brocidiacono ; Paul Francoeur ; Rishal Aggarwal...
doi:10.1021/acs.jcim.3c01211.s001.  , 2023
Link: https://doi.org/10.1021/..
 
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11

GNINA 1.0: molecular docking with deep learning:

Andrew T. McNutt ; Paul Francoeur ; Rishal Aggarwal...
https://doi.org/10.1186/s13321-021-00522-2.  , 2021
Link: https://doi.org/10.1186/..
 
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12

MolGPT: Molecular Generation Using a Transformer-Decoder Mo..:

Viraj Bagal (11604404) ; Rishal Aggarwal (10949220) ; P. K. Vinod (10785318).
https://figshare.com/articles/journal_contribution/MolGPT_Molecular_Generation_Using_a_Transformer-Decoder_Model/16869204.  , 2021
Link: https://doi.org/10.1021/..
 
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13

LigGPT: Molecular Generation using a Transformer-Decoder Mo..:

Viraj Bagal (10770627) ; Rishal Aggarwal (10770624) ; P. K. Vinod (10770628).
https://figshare.com/articles/preprint/LigGPT_Molecular_Generation_using_a_Transformer-Decoder_Model/14561901.  , 2021
Link: https://doi.org/10.26434..
 
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14

Additional file 1 of GNINA 1.0: molecular docking with deep..:

Andrew T. McNutt (10949214) ; Paul Francoeur (10949217) ; Rishal Aggarwal (10949220)...
https://figshare.com/articles/journal_contribution/Additional_file_1_of_GNINA_1_0_molecular_docking_with_deep_learning/14759382.  , 2021
Link: https://doi.org/10.6084/..
 
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15

DeepPocket: Ligand Binding Site Detection and Segmentation ..:

Rishal Aggarwal (10770624) ; Akash Gupta (10815756) ; Vineeth Chelur (7044698)..
https://figshare.com/articles/preprint/DeepPocket_Ligand_Binding_Site_Detection_and_Segmentation_using_3D_Convolutional_Neural_Networks/14611146.  , 2021
Link: https://doi.org/10.26434..
 
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