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The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health.
The protein data bank
Berman, H. M. et al · 2000
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Integration of virtual and high-throughput screening
Bajorath, J · 2002
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Novel trends in high-throughput screening
Mayr, L. M. & Bojanic, D · 2009
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Extended-connectivity fingerprints
Rogers, D. & Hahn, M · 2010
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Discovery and optimization of c-2 methyl imidazopyrrolopyridines as potent and orally bioavailable jak1 inhibitors with selectivity over jak2
Zak, M. et al · 2012
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Identification of c-2 hydroxyethyl imidazopyrrolopyridines as potent jak1 inhibitors with favorable physicochemical properties and high selectivity over jak2
Zak, M. et al · 2013
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Role of computer-aided drug design in modern drug discovery
Macalino, S. J. Y., Gosu, V., Hong, S. & Choi, S · 2015
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Computer aided drug design: success and limitations
Hassan Baig, M. et al · 2016
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Guidelines for the management of atopic dermatitis in singapore
Tay, Y. K. et al · 2016
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Uniprot protein knowledgebase
Pundir, S., Martin, M. J. & O’Donovan, C · 2017
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Long-term management of moderate-to-severe atopic dermatitis with dupilumab and concomitant topical corticosteroids (liberty ad chronos): a 1-year, randomised, double-blinded, placebo-controlled, phase 3 trial
Blauvelt, A. et al · 2017
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Jak inhibition as a therapeutic strategy for immune and inflammatory diseases
Schwartz, D. M. et al · 2017
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Design and synthesis of a pan-janus kinase inhibitor clinical candidate (pf-06263276) suitable for inhaled and topical delivery for the treatment of inflammatory diseases of the lungs and skin
Jones, P. et al · 2017
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Deepdta: deep drug–target binding affinity prediction
Öztürk, H., Özgür, A. & Ozkirimli, E · 2018
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In vitro and in vivo characterization of the jak1 selectivity of upadacitinib (abt-494)
Parmentier, J. M. et al · 2018
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Dual inhibition of tyk2 and jak1 for the treatment of autoimmune diseases: discovery of ((s)-2, 2-difluorocyclopropyl)((1 r, 5 s)-3-(2-((1-methyl-1 h-pyrazol-4-yl) amino) pyrimidin-4-yl)-3, 8-diazabicyclo [3.2. 1] octan-8-yl) methanone (pf-06700841)
Fensome, A. et al · 2018
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Discovery of a class of highly potent janus kinase 1/2 (jak1/2) inhibitors demonstrating effective cell-based blockade of il-13 signaling
Zak, M. et al · 2019
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Prediction of drug metabolites using neural machine translation
Litsa, E. E., Das, P. & Kavraki, L. E · 2020
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Atopic dermatitis: diagnosis and treatment
Frazier, W. & Bhardwaj, N · 2020
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Abrocitinib for the treatment of atopic dermatitis
Crowley, E. L., Nezamololama, N., Papp, K. & Gooderham, M. J · 2020
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Selective jak1 inhibitors for the treatment of atopic dermatitis: focus on upadacitinib and abrocitinib
Ferreira, S., Guttman-Yassky, E. & Torres, T · 2020
Cited alongside, same era.
Discovery of (2 r)-n-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl) amino] pyrimidin-4-yl]-1 h-indol-7-yl]-2-(4-methylpiperazin-1-yl) propenamide (azd4205) as a potent and selective janus kinase 1 inhibitor
Su, Q. et al · 2020
Cited alongside, same era.
Discovery of a janus kinase inhibitor bearing a highly three-dimensional spiro scaffold: Jte-052 (delgocitinib) as a new dermatological agent to treat inflammatory skin disorders
Noji, S. et al · 2020
Cited alongside, same era.
Delgocitinib: first approval
Dhillon, S · 2020
Cited alongside, same era.
Rapid and robust antibody fab fragment crystallization utilizing edge-to-edge beta-sheet packing
Lieu, R. et al · 2020
Cited alongside, same era.
Planet: a multi-objective graph neural network model for protein–ligand binding affinity prediction
Zhang, X. et al · 2023
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Accurate clinical toxicity prediction using multi-task deep neural nets and contrastive molecular explanations
Sharma, B. et al · 2023
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Can large language models empower molecular property prediction?
Qian, C., Tang, H., Yang, Z., Liang, H. & Liu, Y · 2023
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Chemcrow: Augmenting large-language models with chemistry tools
Bran, A. M. et al · 2023
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Achiam, J. et al · 2023
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Fragment-based discovery of pyrazolopyridones as jak1 inhibitors with excellent subtype selectivity
Hansen, B. B. et al · 2020
Cited alongside, same era.
Three-dimensional convolutional neural networks and a cross-docked data set for structure-based drug design
Francoeur, P. G. et al · 2020
Cited alongside, same era.
Improved protein–ligand binding affinity prediction with structure-based deep fusion inference
Jones, D. et al · 2021
Cited alongside, same era.
Molecular mechanisms of atopic dermatitis pathogenesis
Sroka-Tomaszewska, J. & Trzeciak, M · 2021
Cited alongside, same era.
Abrocitinib: first approval
Deeks, E. D. & Duggan, S · 2021
Cited alongside, same era.
Jak inhibitors in the treatment of atopic dermatitis
Chovatiya, R. & Paller, A. S · 2021
Cited alongside, same era.
Pocket2mol: Efficient molecular sampling based on 3d protein pockets
Peng, X. et al · 2022
Cited alongside, same era.
S-molsearch: 3d semi-supervised contrastive learning for bioactive molecule search
Zhou, G. et al · 2024
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Molcraft: Structure-based drug design in continuous parameter space
Qu, Y. et al · 2024
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Ualign: Pushing the limit of template-free retrosynthesis prediction with unsupervised smiles alignment (2024)
Zeng, K. et al · 2024
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Metagpt: Meta programming for a multi-agent collaborative framework
Hong, S. et al · 2024
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Agent hospital: A simulacrum of hospital with evolvable medical agents
Li, J. et al · 2024
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Editable scene simulation for autonomous driving via collaborative llm-agents
Wei, Y. et al · 2024
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Moleculargpt: Open large language model (llm) for few-shot molecular property prediction
Liu, Y., Ding, S., Zhou, S., Fan, W. & Tan, Q · 2024
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Conversational drug editing using retrieval and domain feedback
Liu, S. et al · 2024
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Ttd: therapeutic target database describing target druggability information
Zhou, Y. et al · 2024
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A novel inhalable nanobody targeting il-4r α \alpha for the treatment of asthma
Zhu, M. et al · 2024
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Liu, A. et al · 2024
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Chemagent: Self-updating library in large language models improves chemical reasoning
Tang, X. et al · 2025
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Pushing the boundaries of structure-based drug design through collaboration with large language models (2025)
Gao, B. et al · 2025
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Deepseek-r1: Incentivizing reasoning capability in llms via reinforcement learning
Guo, D. et al · 2025
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