| 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 | 362 | 2021 |
| 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 | 271 | 2021 |
| 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 | 80 | 2021 |
| 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 | 17 | 2023 |
| 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 | 14 | 2023 |
| 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 | 10 | 2021 |
| 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 | 9 | 2023 |
| Learning rmsd to improve protein-ligand scoring and pose selection R Aggarwal, DR Koes | 8 | 2020 |
| GNINA 1.0: molecular docking with deep learning. J Cheminform 13: 43 AT McNutt, P Francoeur, R Aggarwal, T Masuda, R Meli, M Ragoza, ... | 7 | 2021 |
| 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 |
| 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, ... | | |
U. Deva PriyakumarProfessor, IIIT Hyderabad在 iiit.ac.in 的电子邮件经过验证
