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Krishnan, Sowmya Ramaswamy, Bung, Navneet, Vangala, Sarveswara Rao, Srinivasan, Rajgopal, Bulusu, Gopalakrishnan, Roy, Arijit (2022) De Novo Structure-Based Drug Design Using Deep Learning. Journal of Chemical Information and Modeling, 62 (21) 5100-5109 doi:10.1021/acs.jcim.1c01319

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Reference TypeJournal (article/letter/editorial)
TitleDe Novo Structure-Based Drug Design Using Deep Learning
JournalJournal of Chemical Information and Modeling
AuthorsKrishnan, Sowmya RamaswamyAuthor
Bung, NavneetAuthor
Vangala, Sarveswara RaoAuthor
Srinivasan, RajgopalAuthor
Bulusu, GopalakrishnanAuthor
Roy, ArijitAuthor
Year2022 (November 14)Volume62
Issue21
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jcim.1c01319Search in ResearchGate
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Mindat Ref. ID15511405Long-form Identifiermindat:1:5:15511405:2
GUID0
Full ReferenceKrishnan, Sowmya Ramaswamy, Bung, Navneet, Vangala, Sarveswara Rao, Srinivasan, Rajgopal, Bulusu, Gopalakrishnan, Roy, Arijit (2022) De Novo Structure-Based Drug Design Using Deep Learning. Journal of Chemical Information and Modeling, 62 (21) 5100-5109 doi:10.1021/acs.jcim.1c01319
Plain TextKrishnan, Sowmya Ramaswamy, Bung, Navneet, Vangala, Sarveswara Rao, Srinivasan, Rajgopal, Bulusu, Gopalakrishnan, Roy, Arijit (2022) De Novo Structure-Based Drug Design Using Deep Learning. Journal of Chemical Information and Modeling, 62 (21) 5100-5109 doi:10.1021/acs.jcim.1c01319
In(2022, November) Journal of Chemical Information and Modeling Vol. 62 (21) American Chemical Society (ACS)

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Krishnan, Sowmya Ramaswamy, Bung, Navneet, Bulusu, Gopalakrishnan, Roy, Arijit (2021) Accelerating De Novo Drug Design against Novel Proteins Using Deep Learning. Journal of Chemical Information and Modeling, 61 (2) 621-630 doi:10.1021/acs.jcim.0c01060
Vangala, Sarveswara Rao, Krishnan, Sowmya Ramaswamy, Bung, Navneet, Srinivasan, Rajgopal, Roy, Arijit (2023) pBRICS: A Novel Fragmentation Method for Explainable Property Prediction of Drug-Like Small Molecules. Journal of Chemical Information and Modeling, 63 (16) 5066-5076 doi:10.1021/acs.jcim.3c00689
Bung, Navneet, Krishnan, Sowmya Ramaswamy, Roy, Arijit (2022) An In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Proteins from the Central Nervous System. Journal of Chemical Information and Modeling, 62 (11) 2685-2695 doi:10.1021/acs.jcim.2c00462
Bung, Navneet, Roy, Arijit, Priyakumar, U. Deva, Bulusu, Gopalakrishnan (2019) Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase. Physical Chemistry Chemical Physics, 21 (15). 7932-7940 doi:10.1039/c9cp00196d
Krishnan, Sowmya Ramaswamy; Pandey, Nishtha; Srinivasan, Rajgopal; Roy, Arijit (2025) A structure-oriented kinetics dataset of enzyme-substrate interactions. Scientific Data, 12 (1). doi:10.1038/s41597-025-05829-5
Atance, Sara Romeo, Diez, Juan Viguera, Engkvist, Ola, Olsson, Simon, Mercado, Rocío (2022) De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models. Journal of Chemical Information and Modeling, 62 (20) 4863-4872 doi:10.1021/acs.jcim.2c00838
Das, Dibyajyoti, Chakrabarty, Broto, Srinivasan, Rajgopal, Roy, Arijit (2023) Gex2SGen: Designing Drug-like Molecules from Desired Gene Expression Signatures. Journal of Chemical Information and Modeling, 63 (7) 1882-1893 doi:10.1021/acs.jcim.2c01301
Xie, Weixin, Wang, Fanhao, Li, Yibo, Lai, Luhua, Pei, Jianfeng (2022) Advances and Challenges in De Novo Drug Design Using Three-Dimensional Deep Generative Models. Journal of Chemical Information and Modeling, 62 (10) 2269-2279 doi:10.1021/acs.jcim.2c00042
Özçelik, Rıza; Brinkmann, Helena; Criscuolo, Emanuele; Grisoni, Francesca (2025) Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey. Journal of Chemical Information and Modeling, 65 (14). doi:10.1021/acs.jcim.5c00641
Ståhl, Niclas, Falkman, Göran, Karlsson, Alexander, Mathiason, Gunnar, Boström, Jonas (2019) Deep Reinforcement Learning for Multiparameter Optimization in de novo Drug Design. Journal of Chemical Information and Modeling, 59 (7) 3166-3176 doi:10.1021/acs.jcim.9b00325
Tang, Yidan, Moretti, Rocco, Meiler, Jens (2024) Recent Advances in Automated Structure-Based De Novo Drug Design. Journal of Chemical Information and Modeling, 64 (6) 1794-1805 doi:10.1021/acs.jcim.4c00247
 
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