Automating drug discovery

Cited by (920)

Items 401–500 of 920

1. Anticancer potential of novel symmetrical and asymmetrical dihydropyridines against breast cancer via EGFR inhibition: molecular design, synthesis, analysis and screening
   Syed Faizan, Sirajunisa Talath, Adil Farooq Wali, Umme Hani, Nazima Haider, Subhankar P. Mandal, B. R. Prashantha Kumar · 2024 · RSC Advances
2. Divergent synthesis of (quinoxalin-2-yl)-1,3-oxazines and pyrimido[1,6-a]quinoxalines via the cycloaddition reaction of acyl(quinoxalinyl)ketenes
   Svetlana O. Kasatkina, Екатерина Евгеньевна Степанова, М. В. Дмитриев, I. G. Mokrushin, Andrey Nikolaevich Maslivets · 2019 · Tetrahedron Letters
3. Quantitative structure–toxicity relationships in translational toxicology
   Svetoslav H. Slavov, Richard D. Beger · 2020 · Current Opinion in Toxicology
4. Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles
   Isaías Lans, Karen Palacio‐Rodríguez, Claudio N. Cavasotto, Pilar Cossio · 2020 · Journal of Computer-Aided Molecular Design
5. Optimization and scaling of patient-derived brain organoids uncovers deep phenotypes of disease
   Kevan D. Shah, Rishi Bedi, Alex Rogozhnikov, Pavan Ramkumar, Zhixiang Tong, Brian G. Rash, Morgan M. Stanton, Jordan M. Sorokin, Cagsar Apaydin, Anthony Batarse et al. · 2020 · bioRxiv (Cold Spring Harbor Laboratory)
6. Editorial: Artificial Intelligence (AI) in Clinical Medicine and the 2020 CONSORT-AI Study Guidelines
   Dinah V. Parums · 2021 · Medical Science Monitor
7. Metis: a python-based user interface to collect expert feedback for generative chemistry models
   Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski A, Ola Engkvist · 2024 · Journal of Cheminformatics
8. Finding the most potent compounds using active learning on molecular pairs
   Zachary Fralish, Daniel Reker · 2024 · Beilstein Journal of Organic Chemistry
9. A comprehensive review on organ-on-chips as powerful preclinical models to study tissue barriers
   Yagmur Filiz, Alessio Esposito, Carmelo De Maria, Giovanni Vozzi, Özlem Yeşil-Çeliktaş · 2024 · Progress in Biomedical Engineering
10. The AI-Driven Future of Drug Discovery: Innovations, Applications, and Challenges
    Mukund M. Pache, Rutuja R. Pangavhane, Mayuri N. Jagtap, Avinash B. Darekar · 2025 · Asian Journal of Research in Pharmaceutical Sciences
11. Large language models for Alzheimer's disease drug discovery
    Tursun Alkam, Ebrahim Tarshizi, Andrew H Van Benschoten · 2025 · Journal of Alzheimer s Disease
12. High‐Throughput Synthesis and Screening of a Cyanimide Library Identifies Selective Inhibitors of ISG15‐Specific Protease mUSP18
    Raymond Kooij, Vito Pol, Jin Gan, Bjorn R. van Doodewaerd, Ayşegül Sapmaz, Marta Campos Alonso, Günter Fritz, Klaus‐Peter Knobeloch, Paul P. Geurink · 2025 · Angewandte Chemie International Edition
13. Artificial intelligence in materials science and chemistry: Past, present and future trajectories
    Etinosa Osaro, Nell Karpinski, Sonia Alornyo, Joshua O. Ighalo · 2025 · Materials Today Chemistry
14. Incorporating targeted protein structure in deep learning methods for molecule generation in computational drug design
    Lucy Vost, Yael Ziv, Charlotte Mary Deane · 2025 · Chemical Science
15. Trends and Challenges in Multistep Continuous Flow Synthesis
    Junjie Chen, Yibo Zou, Lianan Liao, Baochao Yang, Dong Xing, Jinqun Zhou, Xuhong H. Qian, Yingzhe Liu, Haibing He, Shuanhu Gao · 2026 · JACS Au
16. Use of Artificial Intelligence in Drug Discovery and its Application in Drug Development
    Habeeba S. Shaikh · 2023 · Asian Journal of Research in Chemistry
17. De novo generation of dual-target ligands for the treatment of SARS-CoV-2 using deep learning, virtual screening, and molecular dynamic simulations
    Fahad Humayun, Fatima Khan, Abbas Khan, Abdulrahman Alshammari, Jun Hyeok Ji, Ali Farhan, Nasim Fawad, Waheed Alam, Arif Ali, Dong‐Qing Wei · 2023 · Journal of Biomolecular Structure and Dynamics
18. A novel zero-dead-volume sample loading interface for microfluidic devices: flexible hydraulic reservoir (FHR)
    Utku Hatipoğlu, Barbaros Çetin, Ender Yıldırım · 2018 · Journal of Micromechanics and Microengineering
19. Nanoliter Centrifugal Liquid Dispenser Coupled with Superhydrophobic Microwell Array Chips for High-Throughput Cell Assays
    Yuyi Wang, Yushuai Wu, Yue Chen, Jianxiong Zhang, Xiaofang Chen, Peng Liu · 2018 · Micromachines
20. Artificial Intelligent in Healthcare
    Anna Meiliana, Nurrani Mustika Dewi, Andi Wijaya · 2019 · The Indonesian Biomedical Journal
21. Accelerated Discovery in Photocatalysis by a Combined Screening Approach Involving MS Tags
    Michael Teders, Sabrina Bernard, Karin Gottschalk, J. Luca Schwarz, Eric A. Standley, Elodie Decuypère, Constantin Gabriel Daniliuc, Davide Audisio, Frédéric Taran, Frank Glorius · 2019 · Organic Letters
22. DRACON: disconnected graph neural network for atom mapping in chemical reactions
    Filipp Nikitin, Olexandr Isayev, Vadim Strijov · 2020 · Physical Chemistry Chemical Physics
23. Novel Reagent Space: Identifying Unorderable but Readily Synthesizable Building Blocks
    Mark J. Seierstad, Mark S. Tichenor, Renée L. DesJarlais, Jim Na, Genesis M. Bacani, De Michael Chung, Eduardo V. Mercado-Marin, Helena C. Steffens, Taraneh Mirzadegan · 2021 · ACS Medicinal Chemistry Letters
24. Translational Informatics for Natural Products as Antidepressant Agents
    Rajeev Kumar Singla, Shikha Joon, Li Shen, Bairong Shen · 2022 · Frontiers in Cell and Developmental Biology
25. Machine-learned digital phase switch for sustainable chemical production
    Sin Yong Teng, Leonardo Galvis, Carlos S. Méndez-Blanco, Leyla Özkan, Ruud Barendse, Geert Postma, Jeroen Jasper Jansen · 2022 · Journal of Cleaner Production
26. Flow Chemistry As a Tool to Access Novel Chemical Space for Drug Discovery
    Enol López, María Lourdes Linares, Jesús Alcázar · 2020 · Future Medicinal Chemistry
27. Disease Modeling with 3D Cell-Based Assays Using a Novel Flowchip System and High-Content Imaging
    Evan F. Cromwell, Michelle Leung, Matthew Hammer, Anthony Thai, Rashmi Rajendra, Oksana Sirenko · 2021 · SLAS TECHNOLOGY
28. Cannabichromene and Δ9-Tetrahydrocannabinolic Acid Identified as Lactate Dehydrogenase-A Inhibitors by in Silico and in Vitro Screening
    Lewis J. Martin, Elizabeth A. Cairns, Marika Heblinski, Charlotte Fletcher, James Robert Krycer, Jonathon Carl Arnold, Iain S. McGregor, Michael T. Bowen, Lyndsey L. Anderson · 2021 · Journal of Natural Products
29. Learning from learning machines: a new generation of AI technology to meet the needs of science
    Luca Pion-Tonachini, Kristofer E. Bouchard, Héctor García Martín, Sean Peisert, Holtz, W. Bradley, Anil J. Aswani, Dipankar Dwivedi, Haruko Murakami Wainwright, Ghanshyam Pilania, Benjamin Philip Nachman et al. · 2021 · arXiv (Cornell University)
30. Pharmaceutical Industry
    Wenqian Chen, Sung Joon Park, Thomas N.H. Cheng, Nicholas Wai Hoi Lau, Liang Fa Khaw, Dan Lee‐Lane, Xizhong Chen, Muhsincan Şeşen · 2022
31. Generating Bioactive Natural Product-inspired Molecules with Machine Intelligence
    Petra Schneider, Karl‐Heinz Altmann, Gisbert Schneider · 2022 · CHIMIA International Journal for Chemistry
32. The impact of AI adoption on R&D productivity: Evidence from Chinese pharmaceutical manufacturing industry
    Yifan Wu, Yiming Yuan, Xueyin Song · 2025 · Journal of Asian Economics
33. Artificial intelligence in biology and medicine
    Liliya Iskuzhina, Zafarkhuja Turaev, Artem O. Rozhin, А. А. Романов, Ekaterina A. Skomorokhova, Ilnur Ishmukhametov, Elvira V. Rozhina · 2025 · Die Naturwissenschaften
34. Plant-derived bioactive peptides in anti-aging applications: From molecular mechanisms to advanced delivery platforms
    Xiyu Qin, Wentao Xu, Lili Qiu, Yixuan Li, Rong Liu, Longjiao Zhu, Xiaoyu Wang · 2025 · Trends in Food Science & Technology
35. Can Artificial Intelligence Enhance the Antimicrobial Effectiveness of Photodynamic Therapy? What We Know and What We Do Not Know?
    Maryam Pourhajibagher, Rashin Bahrami, Abbas Bahador · 2025 · Journal of lasers in medical sciences
36. Evaluation of conformational and spectral behavior and prediction of biological activity and chemical reactivity descriptors of Levosimendan
    Megha Agrawal, Vipin Deval, Archana Gupta · 2020 · Journal of Molecular Structure
37. CHALLENGES FACED BY SOCIAL WORKERS IN RENDERING SERVICES TO NYAOPE SUBSTANCE USERS
    Vusi Khanyi, Kgashane Johannes Malesa · 2022 · Social Work/Maatskaplike Werk
38. High-throughput mechanistic screening of non-equilibrium inhibitors by a fully automated data analysis pipeline in early drug-discovery
    Bharath Srinivasan, Juan Daniel Flórez Weidinger, Xiang Zhai, Guillaume Lemercier, Timothy Ikeda, Mark Brewer, Bairu Zhang, Stephan Heyse, Jonathan M. Wingfield, Stephan Steigele · 2022 · SLAS DISCOVERY
39. Graph Convolutional Neural Network-Based Virtual Screening of Phytochemicals and In-Silico Docking Studies of Drug Compounds for Hemochromatosis
    R. Ani, O. S. Deepa · 2023 · IEEE Access
40. Navigating the Frontiers of Machine Learning in Neurodegenerative Disease Therapeutics
    Yoonjeong Cha, Mohamedi N. Kagalwala, Jermaine Ross · 2024 · Pharmaceuticals
41. Polypharmacological Drug−target Inference for Chemogenomics
    Petra Schneider, Gisbert Schneider · 2018 · Molecular Informatics
42. Virtual Screening for the Discovery of Active Principles from Natural Products
    Benjamin Kirchweger, Judith Maria Rollinger · 2018 · Springer eBooks
43. Metalloenzyme‐Mediated Thiol‐Yne Addition Towards Photoisomerizable Fluorescent Dyes
    Alexis Lossouarn, Chloé Puteaux, Laëtitia Bailly, Vincent Tognetti, Laurent Joubert, Pierre‐Yves Renard, Cyrille Sabot · 2022 · Chemistry - A European Journal
44. Training recurrent neural networks as generative neural networks for molecular structures: how does it impact drug discovery?
    Sofia D’Souza, K. V. Prema, S. Balaji · 2022 · Expert Opinion on Drug Discovery
45. Artificial intelligence systems for the design of magic shotgun drugs
    José Teófilo Moreira‐Filho, Meryck Felipe Brito da Silva, Joyce Villa Verde Bastos Borba, Arlindo Rodrigues Galvão Filho, Eugene N. Muratov, Carolina Horta Andrade, Rodolpho C. Braga, Bruno J. Neves · 2022 · Artificial Intelligence in the Life Sciences
46. Accelerated hit identification with target evaluation, deep learning and automated labs: prospective validation in IRAK1
    Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten Andersen, John Harman, Marc E. Siladi, Dan Rines et al. · 2024 · Journal of Cheminformatics
47. Microflow-based dynamic combinatorial chemistry: a microscale synthesis and screening platform for the rapid and accurate identification of bioactive molecules
    Chuanhong Qiu, Zheng Dong Fang, Lihuan Zhao, Wei He, Zhao Yang, Chengkou Liu, Kai Guo · 2019 · Reaction Chemistry & Engineering
48. A Strength-Weaknesses-Opportunities-Threats (SWOT) Analysis of Cheminformatics in Natural Product Research
    Benjamin Kirchweger, Judith Maria Rollinger · 2019 · Fortschritte der Chemie Organischer Naturstoffe/Fortschritte der Chemie organischer Naturstoffe/Progress in the chemistry of organic natural products
49. Harnessing Computational Strategies to Overcome Challenges in mRNA Vaccines
    Siyu Zhao, Jingjing Chen, Tian Dai, Guohong Li, Letao Huang, Jinxiu Xin, Yupei Zhang, Yuting Chen, Xi He, Hai Huang et al. · 2025 · Physiology
50. 3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations
    Richard S. Hong, Alessandra Mattei, Mark E. Tuckerman, Ahmad Y. Sheikh · 2025 · Communications Chemistry
51. CNSGT: Generative Transformer for De Novo Drug Design Targeting the Central Nervous System
    Yingjun Chen, Ding Luo, Shengneng Chen, Tingting Hou, Chao Huang, Weiwei Xue · 2025 · Journal of Chemical Information and Modeling
52. A generalizable deep learning framework for structure-based protein–ligand affinity ranking
    Benjamin P. Brown · 2025 · Proceedings of the National Academy of Sciences
53. An overview of artificial intelligence in drug development
    Anil K. Philip, Md. Faiyazuddin · 2023 · Elsevier eBooks
54. Discovering the anti-cancer phytochemical rutin against breast cancer through the methodical platform based on traditional medicinal knowledge
    Jungwhoi Lee, Jungsul Lee, Woogwang Sim, Jaehoon Kim, Chulhee Choi, Jongwook Jeon · 2023 · BMB Reports
55. Application scenario-oriented molecule generation platform developed for drug discovery
    Lianjun Zheng, Fangjun Shi, Chunwang Peng, Min Xu, Fangda Fan, Yuanpeng Li, Lin Zhang, Jiewen Du, Zonghu Wang, Zhixiong Lin et al. · 2024 · Methods
56. Development and evaluation of 2,4‐disubstituted‐5‐aryl pyrimidine derivatives as antibacterial agents
    Hend Khalifa, Sari Rasheed, Jörg Haupenthal, Jennifer E. Herrmann, Yasmine M. Mandour, Alireza Abadi, Matthias Engel, Rolf Müller, Anna K. H. Hirsch, Mohammad Abdel‐Halim et al. · 2024 · Archiv der Pharmazie
57. Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space
    Daniel J. Woodward, Anthony R Bradley, Willem P. van Hoorn · 2022 · Journal of Chemical Information and Modeling
58. Damage-free evaluation of cultured cells based on multivariate analysis with a single-polymer probe
    Hiroka Sugai, Shunsuke Tomita, Sayaka Ishihara, Kentaro Shiraki, Ryoji Kurita · 2022 · Chemical Communications
59. Development of Machine Learning Regression Model for COVID-19 Drug Target Prediction
    Alexandra Zamitalo, Qingtong Xie, Mayar Allam, Phinu Philip, Wenqi Shi, Felipe Giuste, Benoit Louis Marteau, Mio Murakoso, May Dongmei Wang · 2022 · IEEE International Conference on Bioinformatics and Biomedicine (BIBM)
60. MTGL-ADMET: A Novel Multi-task Graph Learning Framework for ADMET Prediction Enhanced by Status-Theory and Maximum Flow
    Bing-Xue Du, Yi Xu, Siu‐Ming Yiu, Hui Yu, Jian‐Yu Shi · 2023 · Lecture notes in computer science
61. Inteligencia artificial en el diseño de fármacos: hacia la inteligencia aumentada
    Fernanda I. Saldívar‐González, Eli Fernández‐de Gortari, José L. Medina‐Franco · 2023 · Educación Química
62. A microfluidic system simulating physiological fluid environment for studying the degradation behaviors of magnesium-based materials
    Tengda Shang, Kebing Wang, Lu Zhang, Lei Zhou, Luying Liu, Changqi Liu, Hao Zhang, Xin Li, Yuancong Zhao, Jin Wang · 2023 · Journal of Science Advanced Materials and Devices
63. Heterogeneous Catalysis under Continuous Flow Conditions
    Ashu Gupta, Radhika Gupta, Gunjan Arora, Priya Yadav, Rakesh Kumar Sharma · 2023 · Current Organic Chemistry
64. Exploring the Chemical Space of Cytochrome P450 Inhibitors Using Integrated Physicochemical Parameters, Drug Efficiency Metrics and Decision Tree Models
    Yusra Sajid Kiani, Ishrat Jabeen · 2019 · Computation
65. Using Machine Learning To Inform Decisions in Drug Discovery: An Industry Perspective
    Darren V. S. Green · 2019 · ACS symposium series
66. Mathematical Multidimensional Modelling and Structural Artificial Intelligence Pipelines Provide Insights for the Designing of Highly Specific AntiSARS-CoV2 Agents
    Dimitriοs Vlachakis, Panagiotis Vlamos · 2021 · Mathematics in Computer Science
67. Transforming organic chemistry research paradigms: Moving from manual efforts to the intersection of automation and artificial intelligence
    Chengchun Liu, Yuntian Chen, Fanyang Mo · 2023 · National Science Open
68. A transcriptomic analysis in mice following a single dose of ibogaine identifies new potential therapeutic targets
    Judit Biosca-Brull, Genís Oña, Lineth Alarcon-Franco, María Teresa Colomina · 2024 · Translational Psychiatry
69. Toward target 2035: EUbOPEN - a public–private partnership to enable & unlock biology in the open
    Claudia Tredup, Suzanne Z. Ackloo, Hartmut Beck, Peter J. Brown, Alex N. Bullock, Alessio Ciulli, Ivan Đikić, Kristina Edfeldt, A.M. Edwards, Jonathan M. Elkins et al. · 2024 · RSC Medicinal Chemistry
70. The Pistoia Alliance’s methods database project: Instrument, chromatographic data system, and vendor-agnostic digital transfer of machine-readable high-performance liquid chromatography-ultraviolet methods using the allotrope data format
    Pankaj Aggarwal, Azzedine Dabo, Cheng Sun, Vincent Antonucci, Wolfgang Colsman, Heiko Fessenmayr, Kenneth M. Wells, Juliet McComas, G. Nölken, Birthe V. Nielsen · 2025 · Journal of Pharmaceutical and Biomedical Analysis
71. The mechanochemical production of biphenyls from nitrogen-containing organic compounds: amides, anilines, and sulfonamides
    Satenik Mkrtchyan, Oleksandr Shalimov, Michael G. Garcia, Sehrish Sarfaraz, Khurshid Ayub, Spartak Spiridonovich Khutsishvili, Gabriela Addová, Juraj Filo, Mohanad Shkoor, Vishal B. Purohit et al. · 2025 · Organic Chemistry Frontiers
72. Silico-driven drug discovery: A paradigm shift for nanomedicine science and industry
    Yadong Jin, Yiting Zhou, Zhuo Xu, Zhifei Jin, Huan Meng, Suping Li, Liang Yan, Hui Wang, Jia‐Jia Zheng, Xingfa Gao et al. · 2025 · Nano Today
73. Computational-aided drug design strategies for drug discovery and development against oral diseases
    Tong Wu, Wentao Jiang · 2025 · Frontiers in Pharmacology
74. Redox properties of quercetin iron II complex with enhanced antioxidant and antiviral activities
    Sara E. Abdel Hameed, Weam M. Abou El-Maaty, Esam Arafa Gomaa, Fathi S. Awad · 2025 · Scientific Reports
75. Accelerated drug development using a digital formulator and a self-driving tableting data factory
    Faisal Abbas, Mohammad Salehian, Peter Hou, Jonathan Moores, Jonathan Goldie, Alexandros Tsioutsios, Theo Tait, Victor Portela, Quentin Boulay, Roland Thiollière et al. · 2026 · Nature Communications
76. Recent advancements in laboratory automation technology and their impact on scientific research and laboratory procedures
    Abdullah Omar Mohammed Omair, Abeer Mohammed Abdul Jabbar, Mustafa Othman Abdulrahman Albulushi · 2023 · International Journal of Health Sciences
77. Machine Learning Applications in Drug Discovery
    Sadettin Y. Ugurlu, David McDonald, Shan He · 2025 · French-Ukrainian Journal of Chemistry
78. Design, Synthesis and Pharmacological Evaluation of Gastro- Protective Anti-inflammatory Analgesic Agents based on Dual Oxidative Stress / Cyclooxygenase Inhibition
    Monika Gaba, Sarbjot Singh, Chander Mohan, Richa Dhingra, Monika Chauhan, Priyanka Rana, Neelima Dhingra · 2019 · Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry
79. Use of Artificial Intelligence in Research and Clinical Decision Making for Combating Mycobacterial Diseases
    Mukul Sharma, Pushpendra Singh · 2021 · Springer eBooks
80. A Mild Synthesis of Aryl Triflates Enabling the Late‐Stage Modification of Drug Analogs and Complex Peptides
    Stefan Schießer, Joanna Ceklarz, Johanna Kollback, Lucie Borowiec, Julia Fågerlund, Shakiba Vahdat, Marika Lindhagen, Okky Dwichandra Putra · 2023 · Chemistry - A European Journal
81. Multistep and multivectorial assembly line library synthesis in flow
    Brenda Pijper, Irini Abdiaj, Javier Mazuela, María Lourdes Linares, José Enrique Gómez, Raquel Rodríguez, Belén Chaves‐Arquero, Eduardo Palao, Santiago Cañellas, Jesús Alcázar · 2024 · Chem Catalysis
82. A streamlined synthesis of the neurosteroid 3β-methoxypregnenolone assisted by a statistical experimental design and automation
    Valentina Mancino, Federico Croci, Anna Maria Lozza, Bruno Cerra, Antimo Gioiello · 2019 · Reaction Chemistry & Engineering
83. One-pot multicomponent green synthesis of novel series of 4-hydroxy-2-pyridone-fused spiropyrans catalyzed by acetic acid
    Mahmood Kamali, Asadollah Ebrahimi · 2023 · Synthetic Communications
84. Recent Advances in Antibody Discovery Using Ultrahigh-Throughput Droplet Microfluidics: Challenges and Future Perspectives
    Dhiman Das, John S. McGrath, John H. Moore, Jason P. Gardner, Daniël Blom · 2025 · Biosensors
85. Adaptive subspace Bayesian optimization over molecular descriptor libraries for data-efficient chemical design
    Farshud Sorourifar, Thomas Banker, Joel A. Paulson · 2025 · Digital Discovery
86. Machine Learning-Guided Design of Rhenium Tricarbonyl Complexes for Next-Generation Antibiotics
    Miroslava Nedyalkova, Gözde Demirci, Youri Cortat, Kevin Schindler, Fatlinda Rahmani Mustafaj, Justine Horner, Mahdi Vasighi, Aurélien Crochet, Aleksandar Pavić, Olimpia Mamula et al. · 2025 · ACS Bio & Med Chem Au
87. TECH-DRIVEN TRUST: THE ROLE OF AI AND EMERGING TECHNOLOGIES IN PHARMACEUTICAL QUALITY ASSURANCE
    PAVALAN KRISHNAN, Nagarajan Janaki Sankarachari Krishnan, ANAMIKA DEY, SHENTHILNATHAN SIVAKUMAR, SARVESH RAVICHANDRAN, MULLAIADHAVAN BHARATHI · 2025 · International Journal of Applied Pharmaceutics
88. Machine learning for in-situ composition mapping in a self-driving magnetron sputtering system
    Sanna Jarl, Jens Sjölund, R.J.W. Frost, Anders Holst, Jonathan J. S. Scragg · 2025 · Materials & Design
89. Collaborative Intelligence in Sequential Experiments: A Human-in-the-Loop Framework for Drug Discovery
    Jinghai He, Hua Cheng, Yingfei Wang, Zeyu Zheng · 2025 · Information Systems Research
90. A Systematic Review of Drug-Related Interactions─Utilizing Deep Learning and LLMs for Prediction and Mitigation
    Soheila Behrooznia, Mohsen Hooshmand · 2025 · ACS Omega
91. Antimicrobial Resistance: How Can We Overcome the Problem?
    Valerio Massimo Sora, Clémentine Wallet, Gabriele Meroni, Thomas Loustau, Olivier Rohr, Alfonso Zecconi, Christian Schwartz · 2026 · Antibiotics
92. A review exploring the translational perspective of artificial intelligence in drug discovery and formulation development
    Babita Agarwal, Saurabh Gaware, Namdev More, Rushikesh Shinde, Hagalavadi Nanjappa Shivakumar, Sachin K. Jagdale · 2026 · Annales Pharmaceutiques Françaises
93. A Risk-Tiered Validation Framework for Artificial Intelligence in Drug Discovery: From Reproducibility to Clinical Translation
    Sarfaraz K. Niazi · 2026 · International Journal of Molecular Sciences
94. Applications of Deep Learning in Drug Discovery
    Ketan Dinkar Sarode · 2020 · Advances in Bioengineering
95. Hydrodynamics of Droplet Sorting in Asymmetric Acute Junctions
    He Yang, Tuomas P. J. Knowles · 2022 · Micromachines
96. Modern Automation in Organic Synthesis Laboratories
    Pascal Miéville, Florian de Nanteuil · 2024 · Elsevier eBooks
97. Rational Design, Synthesis, and Biological Evaluation of Novel c-Met Degraders for Lung Cancer Therapy
    Xingyang Qiu, Qingquan Zheng, Dongdong Luo, Yue Ming, Tingting Zhang, Wenchen Pu, Min Ai, Jianhua He, Yong Peng · 2025 · Journal of Medicinal Chemistry
98. Quantum long short-term memory for drug discovery
    Liang Zhang, Yin Xu, Mohan Wu, Liang Wang, Hua Xu · 2026 · EPJ Quantum Technology
99. Data-Driven Systems Level Approaches for Drug Repurposing: Combating Drug Resistance in Priority Pathogens
    Anurag Passi, Bani Jolly, Tina Sharma, Ashma Pandya, Anshu Bhardwaj · 2019 · Elsevier eBooks
100. Exploring Novel Biologically-Relevant Chemical Space Through Artificial Intelligence: The NCATS ASPIRE Program
     Katharine K. Duncan, Dobrila D. Rudnicki, Christopher P. Austin, Danilo A. Tagle · 2020 · Frontiers in Robotics and AI