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Rishal Aggarwal
Rishal Aggarwal
University of Pittsburgh
Подтвержден адрес электронной почты в домене pitt.edu - Главная страница
Название
Процитировано
Процитировано
Год
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
4932021
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
3492021
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
1122021
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
182023
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
182023
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
142023
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
132021
Learning rmsd to improve protein-ligand scoring and pose selection
R Aggarwal, DR Koes
82020
PharmRL: pharmacophore elucidation with deep geometric reinforcement learning
R Aggarwal, D R. Koes
BMC biology 22 (1), 301, 2024
2024
Accelerating NCE Convergence with Adaptive Normalizing Constant Computation
M Chikina, D Koes, A Sevekari, R Aggarwal
Open Review, 2024
2024
Ligand Binding Site Detection and Inverse Design of Molecules using Deep Learning
R Aggarwal
International Institute of Information Technology Hyderabad, 2022
2022
MolGPT: Molecular Generation Using a Transformer-Decoder Model
R Aggarwal, U Priyakumar, V BAGAL, PK Vinod
American Chemical Society, 2021
2021
Supporting Information PharmRL: Pharmacophore elucidation with Deep Geometric Reinforcement Learning
R Aggarwal, DR Koes
Accelerating NCE Convergence with Adaptive Normalizing Constant Computation
A Sevekari, R Aggarwal, M Chikina, D Koes
ICML 2024 Workshop on Structured Probabilistic Inference {\&} Generative …, 0
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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