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Drug discovery is a long, expensive, and complex process, relying heavily on human medicinal chemists, who can spend years searching the vast space of potential therapies.
The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service
H. L. Morgan. 1965 · 1965
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Simple enols
Harold Hart. 1979 · 1979
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The Protein Data Bank
Helen M. Berman, John Westbrook, Zukang Feng, Gary Gilliland, T. N. Bhat, Helge Weissig, Ilya N. Shindyalov, and Philip E Bourne. 2000 · 2000
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings1
Christopher A Lipinski, Franco Lombardo, Beryl W Dominy, and Paul J Feeney. 2001 · 2001
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Cdk5 as a Drug Target for the Treatment of Alzheimer’s Disease
Lit-Fui Lau, Patricia A. Seymour, Mark A. Sanner, and Joel B. Schachter. 2002 · 2002
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Lessons learnt from assembling screening libraries for drug discovery for neglected diseases
Ruth Brenk, Alessandro Schipani, Daniel James, Agata Krasowski, Ian Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008 · 2008
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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl and Ansgar Schuffenhauer. 2009 · 2009
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New substructure filters for removal of pan assay interference compounds (pains) from screening libraries and for their exclusion in bioassays
Jonathan B Baell and Georgina A Holloway. 2010 · 2010
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Quantitative analyses of aggregation, autofluorescence, and reactivity artifacts in a screen for inhibitors of a thiol protease
Ajit Jadhav, Rafaela S Ferreira, Carleen Klumpp, Bryan T Mott, Christopher P Austin, James Inglese, Craig J Thomas, David J Maloney, Brian K Shoichet, and Anton Simeonov. 2010 · 2010
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott and Arthur J. Olson. 2010 · 2010
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Chembl: a large-scale bioactivity database for drug discovery
Anna Gaulton, Louisa J. Bellis, A. Patricia Bento, Jon Chambers, Mark Davies, Anne Hersey, and 1 others. 2011 · 2011
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Quantifying the chemical beauty of drugs
G. Richard Bickerton, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012 · 2012
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Rules for identifying potentially reactive or promiscuous compounds
Robert F Bruns and Ian A Watson. 2012 · 2012
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Targeting the egfr signaling pathway in cancer therapy
Parthasarathy Seshacharyulu, Moorthy P Ponnusamy, Dhanya Haridas, Maneesh Jain, Apar K Ganti, and Surinder K Batra. 2012 · 2012
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The ChEMBL bioactivity database: an update
A. Patrícia Bento, Anna Gaulton, Anne Hersey, Louisa J. Bellis, Jon Chambers, Mark Davies, and 1 others. 2014 · 2014
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A unified lead-oriented synthesis of over fifty molecular scaffolds
Richard G Doveston, Paolo Tosatti, Mark Dow, Daniel J Foley, Ho Yin Li, Amanda J Campbell, David House, Ian Churcher, Stephen P Marsden, and Adam Nelson. 2015 · 2015
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Androgen receptor: structure, role in prostate cancer and drug discovery
MH Eileen Tan, Jun Li, H. Eric Xu, Karsten Melcher, and Eu-leong Yong. 2015 · 2015
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The Androgen Receptor in Breast Cancer
Pia Giovannelli, Marzia Di Donato, Giovanni Galasso, Erika Di Zazzo, Antonio Bilancio, and Antimo Migliaccio. 2018 · 2018
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A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space
Jan H. Jensen. 2019 · 2019
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An overview of the cycloaddition chemistry of fulvenes and emerging applications
Ellen Swan, Kirsten Platts, and Anton Blencowe. 2019 · 2019
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Optimization of Molecules via Deep Reinforcement Learning
Zhenpeng Zhou, Steven Kearnes, Li Li, Richard N. Zare, and Patrick Riley. 2019 · 2019
Cited alongside, same era.
Retro*: Learning retrosynthetic planning with neural guided a* search
Binghong Chen, Chengtao Li, Hanjun Dai, and Le Song. 2020 · 2020
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Three-Dimensional Convolutional Neural Networks and a Cross-Docked Data Set for Structure-Based Drug Design
Automated Bioinformatics Analysis via AutoBA
Juexiao Zhou, Bin Zhang, Xiuying Chen, Haoyang Li, Xiaopeng Xu, Siyuan Chen, and 1 others. 2023 · 2023
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Introducing Claude 3.5 Sonnet
Anthropic. 2024 · 2024
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Ziru Chen, Shijie Chen, Yuting Ning, Qianheng Zhang, Boshi Wang, Botao Yu, Yifei Li, Zeyi Liao, Chen Wei, Zitong Lu, and 1 others. 2024 · 2024
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Next-generation EGFR tyrosine kinase inhibitors to overcome C797S mutation in non-small cell lung cancer (2019–2024)
Debasis Das, Lingzhi Xie, and Jian Hong. 2024 · 2024
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Empowering biomedical discovery with AI agents
Shanghua Gao, Ada Fang, Yepeng Huang, Valentina Giunchiglia, Ayush Noori, Jonathan Richard Schwarz, Yasha Ektefaie, Jovana Kondic, and Marinka Zitnik. 2024 · 2024
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Paul G. Francoeur, Tomohide Masuda, Jocelyn Sunseri, Andrew Jia, Richard B. Iovanisci, Ian Snyder, and David R. Koes. 2020 · 2020
Cited alongside, same era.
Evolution of novartis’ small molecule screening deck design
Ansgar Schuffenhauer, Nadine Schneider, Samuel Hintermann, Douglas Auld, Jutta Blank, Simona Cotesta, Caroline Engeloch, Nikolas Fechner, Christoph Gaul, Jerome Giovannoni, and 1 others. 2020 · 2020
Cited alongside, same era.
Drug discovery and development: An overview of modern methods and principles
Benjamin E. Blass. 2021 · 2021
Cited alongside, same era.
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Xingang Peng, Shitong Luo, Jiaqi Guan, Qi Xie, Jian Peng, and Jianzhu Ma. 2022 · 2022
Cited alongside, same era.
Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts
Zhouling Xie, Shuzeng Hou, Xiaoxiao Yang, Yajun Duan, Jihong Han, Qin Wang, and Chenzhong Liao. 2022 · 2022
Cited alongside, same era.
Autonomous chemical research with large language models
Daniil A. Boiko, Robert MacKnight, Ben Kline, and Gabe Gomes. 2023 · 2023
Cited alongside, same era.
cgas–sting drives ageing-related inflammation and neurodegeneration
Muhammet F Gulen, Natasha Samson, Alexander Keller, Marius Schwabenland, Chong Liu, Selene Glück, Vivek V Thacker, Lucie Favre, Bastien Mangeat, Lona J Kroese, and 1 others. 2023 · 2023
Cited alongside, same era.
Later among the works it cites.
ProtAgents: protein discovery via large language model multi-agent collaborations combining physics and machine learning
Alireza Ghafarollahi and Markus J. Buehler. 2024 · 2024
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Olympicarena: Benchmarking multi-discipline cognitive reasoning for superintelligent ai
Zhen Huang, Zengzhi Wang, Shijie Xia, Xuefeng Li, Haoyang Zou, Ruijie Xu, Run-Ze Fan, Lyumanshan Ye, Ethan Chern, Yixin Ye, and 1 others. 2024 · 2024
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DrugAgent: Explainable Drug Repurposing Agent with Large Language Model-based Reasoning
Yoshitaka Inoue, Tianci Song, and Tianfan Fu. 2024 · 2024
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Conversational Drug Editing Using Retrieval and Domain Feedback
Shengchao Liu, Jiongxiao Wang, Yijin Yang, Chengpeng Wang, Ling Liu, Hongyu Guo, and 1 others. 2023 · 2024
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Augmenting large language models with chemistry tools
Andres M. Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew D. White, and Philippe Schwaller. 2024 · 2024
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CACTUS: Chemistry Agent Connecting Tool-Usage to Science
Andrew D. McNaughton, Gautham Ramalaxmi, Agustin Kruel, Carter R. Knutson, Rohith A. Varikoti, and Neeraj Kumar. 2024 · 2024
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Nonclassical zwitterions as a design principle to reduce lipophilicity without impacting permeability
Henrik Mobitz, Birger Dittrich, Stephane Rodde, and Ross Strang. 2024 · 2024
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OpenAI, Aaron Hurst, Adam Lerer, Adam P. Goucher, Adam Perelman, Aditya Ramesh, and 1 others. 2024 · 2024
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ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries
Kyle Swanson, Parker Walther, Jeremy Leitz, Souhrid Mukherjee, Joseph C Wu, Rabindra V Shivnaraine, and 1 others. 2024 · 2024
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Efficient retrosynthetic planning with MCTS exploration enhanced A* search
Dengwei Zhao, Shikui Tu, and Lei Xu. 2024 · 2024
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Generating 3d small binding molecules using shape-conditioned diffusion models with guidance
Ziqi Chen, Bo Peng, Tianhua Zhai, Daniel Adu-Ampratwum, and Xia Ning. 2025 · 2025
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Investigating 3, 3-diaryloxetanes as potential bioisosteres through matched molecular pair analysis
Maryne AJ Dubois, Rosemary A Croft, Yujie Ding, Chulho Choi, Dafydd R Owen, James A Bull, and James J Mousseau. 2021 · 2052
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