The Chemical Space Project

Cited by (715)

Items 201–300 of 715

1. Insights from pharmacological similarity of epigenetic targets in epipolypharmacology
   J. Jesús Naveja, José L. Medina‐Franco · 2017 · Drug Discovery Today
2. AI-Accelerated Discovery of Electrocatalyst Materials
   Yifan Zeng, Jun Wang, Fengwang Li, Tongliang Liu, Aoni Xu · 2025 · ACS Materials Au
3. Physics-based representations for machine learning properties of chemical reactions
   Puck van Gerwen, Alberto Fabrizio, Matthew D. Wodrich, Clémence Corminbœuf · 2022 · Machine Learning Science and Technology
4. A Deep Learning-based Framework Towards inverse Green Solvent Design for Extractive Distillation with Multi-index Constraints
   Jun Zhang, Qin Wang, Mario R. Eden, Weifeng Shen · 2023 · Computers & Chemical Engineering
5. Natural product-informed exploration of chemical space to enable bioactive molecular discovery
   Adam S. Nelson, George Karageorgis · 2020 · RSC Medicinal Chemistry
6. Deep learning-based molecular dynamics simulation for structure-based drug design against SARS-CoV-2
   Yao Sun, Yanqi Jiao, Chengcheng Shi, Yang Zhang · 2022 · Computational and Structural Biotechnology Journal
7. ChemMaps: Towards an approach for visualizing the chemical space based on adaptive satellite compounds
   J. Jesús Naveja, José L. Medina‐Franco · 2017 · F1000Research
8. The emergence of machine learning force fields in drug design
   Mingan Chen, Xinyu Jiang, Lehan Zhang, Xiaoxu Chen, Yiming Wen, Zhiyong Gu, Xutong Li, Mingyue Zheng · 2024 · Medicinal Research Reviews
9. 3DReact: Geometric Deep Learning for Chemical Reactions
   Puck van Gerwen, Ksenia R. Briling, Charlotte Bunne, Vignesh Ram Somnath, Rubén Laplaza, Andreas Krause, Clémence Corminbœuf · 2024 · Journal of Chemical Information and Modeling
10. The hitchhiker’s guide to the chemical-biological galaxy
    Giulia Opassi, Alessandro Gesù, Alberto Massarotti · 2018 · Drug Discovery Today
11. Compressing physics with an autoencoder: Creating an atomic species representation to improve machine learning models in the chemical sciences
    John E. Herr, Kevin J. Koh, Kun Yao, John Parkhill · 2019 · The Journal of Chemical Physics
12. Language models for the prediction of SARS-CoV-2 inhibitors
    Blanchard, Andrew E, Gounley, John, Bhowmik, Debsindhu, Chandra Shekar, Mayanka, Lyngaas, Isaac, Gao, Shang, Yin, Junqi, Tsaris, Aristeidis, Wang, Feiyi, Glaser, Jens · 2022 · The International Journal of High Performance Computing Applications
13. Carbon–Nitrogen Bond Formation Through Cross-Dehydrogenative Coupling Reactions
    Mattijs Baeten, Bert U. W. Maes · 2017 · Advances in organometallic chemistry
14. Molecular Connectivity Predefines Polypharmacology: Aliphatic Rings, Chirality, and sp3 Centers Enhance Target Selectivity
    Stefania Monteleone, Julian E. Fuchs, Klaus Roman Liedl · 2017 · Frontiers in Pharmacology
15. Synthese enantiomerenangereicherter, vicinaler tertiärer und quartärer Kohlenstoff‐Stereozentren innerhalb einer acyclischen Kette
    David Pierrot, Ilan Marek · 2019 · Angewandte Chemie
16. Enabling rapid COVID-19 small molecule drug design through scalable deep learning of generative models
    Sam Adé Jacobs, Tim Moon, Kevin McLoughlin, Derek Jones, David Hysom, Dong H. Ahn, John C. Gyllenhaal, Pythagoras Watson, Felice C. Lightstone, Jonathan Allen et al. · 2021 · The International Journal of High Performance Computing Applications
17. Similarity Mapplet: Interactive Visualization of the Directory of Useful Decoys and ChEMBL in High Dimensional Chemical Spaces
    Mahendra Awale, Jean‐Louis Reymond · 2015 · Journal of Chemical Information and Modeling
18. Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning
    Jianing Lu, Song Xia, Jieyu Lü, Yingkai Zhang · 2021 · Journal of Chemical Information and Modeling
19. De novo generation of dual-target ligands using adversarial training and reinforcement learning
    Fengqing Lu, Mufei Li, Xiaoping Min, Chunyan Li, Xiangxiang Zeng · 2021 · Briefings in Bioinformatics
20. PAC-FragmentDEL – photoactivated covalent capture of DNA-encoded fragments for hit discovery
    Huiyong Ma, James B. Murray, Huadong Luo, Xue‐Min Cheng, Qiuxia Chen, Chao Song, Cong Duan, Ping Tan, Lifang Zhang, Jian Liu et al. · 2022 · RSC Medicinal Chemistry
21. Illuminating elite patches of chemical space
    Jonas Verhellen, Jeriek Van den Abeele · 2020 · Chemical Science
22. Revolutionizing physics: a comprehensive survey of machine learning applications
    Rahul Suresh, Hardik Bishnoi, Artem V. Kuklin, Atharva Parikh, Мaxim S. Моlokeev, R. Harinarayanan, Sarvesh Gharat, P Hiba · 2024 · Frontiers in Physics
23. Energy Transfer (EnT) Catalysis of Non‐Symmetrical Borylated Dienes: Origin of Reaction Selectivity in Competing EnT Processes
    Hao Fang, Alejandro García‐Eguizábal, Yu Jen Hsueh, Constantin Gabriel Daniliuc, Ignacio Funes‐Ardoiz, John J. Molloy · 2024 · Angewandte Chemie International Edition
24. Advancing predictive toxicology: overcoming hurdles and shaping the future
    Sara Masarone, Katie V. Beckwith, Matthew R. Wilkinson, Shreshth Tuli, Amy Lane, Sam Windsor, Jordan S. Lane, Layla Hosseini-Gerami · 2025 · Digital Discovery
25. Hit discovery of 4-amino- N -(4-(3-(trifluoromethyl)phenoxy)pyrimidin-5-yl)benzamide: A novel EGFR inhibitor from a designed small library
    Ahmed Elkamhawy, Sora Paik, Ahmed H.E. Hassan, Yong Sup Lee, Eun Joo Roh · 2017 · Bioorganic Chemistry
26. Annotation of Peptide Structures Using SMILES and Other Chemical Codes–Practical Solutions
    Piotr Mińkiewicz, Anna Iwaniak, Małgorzata Darewicz · 2017 · Molecules
27. Application of interpretable group-embedded graph neural networks for pure compound properties
    Adem R.N. Aouichaoui, Fan Fan, Jens Abildskov, Gürkan Sin · 2023 · Computers & Chemical Engineering
28. Electrochemistry-Enabled C-Heteroatom Bond Formation of Alkyl Germanes
    Markus D. Schoetz, Kristina Deckers, Gurdeep Singh, Eric Ahrweiler, Annika Höppner, Franziska Schoenebeck · 2024 · Journal of the American Chemical Society
29. The chemical space of B, N-substituted polycyclic aromatic hydrocarbons: Combinatorial enumeration and high-throughput first-principles modeling
    Sabyasachi Chakraborty, Prakriti Kayastha, Raghunathan Ramakrishnan · 2019 · The Journal of Chemical Physics
30. Chemical Philanthropy: A Path Forward for Antibiotic Discovery?
    Karl A. Hansford, Mark A. T. Blaskovich, Matthew A. Cooper · 2016 · Future Medicinal Chemistry
31. Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening
    Lan Yu, Xiao Dong He, Xiaomin Fang, Lihang Liu, Jinfeng Liu · 2023 · Journal of Chemical Information and Modeling
32. The evolution and application of RNA-focused small molecule libraries
    Amirhossein Taghavi, Noah A. Springer, Patrick R. A. Zanon, Yanjun Li, Chenglong Li, Jessica L. Childs‐Disney, Matthew David Disney · 2025 · RSC Chemical Biology
33. Artificial Intelligence Driven Applications in Analytical Chemistry, Drug Discovery, and Food Science: Advancements, Outlook, and Challenges
    Madhumita Srivastava, Shiv Nandan, Aliza Zaidi, Arzoo Saifi Samani, Vijaya Shukla, Hasan Aslam, Anshumaan Srivastava, Priyanka Maurya, Mohsin Ali Khan, Mohammad Faheem Khan et al. · 2025 · ChemistrySelect
34. Gene-set analysis based on the pharmacological profiles of drugs to identify repurposing opportunities in schizophrenia
    Simone de Jong, Lewis R. Vidler, Younes Mokrab, David Andrew Collier, Gerome D. Breen · 2016 · Journal of Psychopharmacology
35. Internet Databases of the Properties, Enzymatic Reactions, and Metabolism of Small Molecules—Search Options and Applications in Food Science
    Piotr Mińkiewicz, Małgorzata Darewicz, Anna Iwaniak, Justyna Bucholska, Piotr Starowicz, Emilia Gabriela Bialobrodzka · 2016 · International Journal of Molecular Sciences
36. Exploring the Multi–Target Neuroprotective Chemical Space of Benzofuran Scaffolds: A New Strategy in Drug Development for Alzheimer’s Disease
    Jaime R. Cabrera‐Pardo, Jorge Fuentealba, Javiera Gavilán, D. Cajas, José Becerra, Mariola Napiórkowska · 2020 · Frontiers in Pharmacology
37. Automated evaluation of consistency within the PubChem Compound database
    Hesam Dashti, Jonathan R. Wedell, William M. Westler, John L. Markley, Hamid R. Eghbalnia · 2019 · Scientific Data
38. FragNet, a Contrastive Learning-Based Transformer Model for Clustering, Interpreting, Visualizing, and Navigating Chemical Space
    Shrivastava, Aditya Divyakant, Kell, Douglas B. · 2021 · Molecules
39. Artificial Intelligence in Toxicology and Pharmacology
    Siddhesh Prabhu Nasnodkar, Burak Çınar, Stephanie Ness · 2023 · Journal of Engineering Research and Reports
40. Standardizing Substrate Selection: A Strategy toward Unbiased Evaluation of Reaction Generality
    Debanjan Rana, Philipp Miro Pflüger, Niklas Hölter, Guangying Tan, Frank Glorius · 2024 · ACS Central Science
41. AlphaFold Meets De Novo Drug Design: Leveraging Structural Protein Information in Multitarget Molecular Generative Models
    Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen · 2024 · Journal of Chemical Information and Modeling
42. Catalytic, Regioselective 1,4‐Fluorodifunctionalization of Dienes
    You‐Jie Yu, Michael Schäfer, Constantin Gabriel Daniliuc, Ryan Gilmour · 2022 · Angewandte Chemie International Edition
43. In search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptor
    Eelke Bart Lenselink, Thijs Beuming, Corine van Veen, Arnault Massink, Woody Sherman, Herman van Vlijmen, Adriaan P. IJzerman · 2016 · Journal of Computer-Aided Molecular Design
44. Synthesis and biological evaluation of novel pyrazolo[1,5-a]pyrimidines: Discovery of a selective inhibitor of JAK1 JH2 pseudokinase and VPS34
    Justin D. Singleton, Reuben Dass, Nathaniel R. Neubert, Rachel M. Smith, Zak R. Webber, Marc D.H. Hansen, Matt A. Peterson · 2019 · Bioorganic & Medicinal Chemistry Letters
45. Exploring the Impacts of Conformer Selection Methods on Ion Mobility Collision Cross Section Predictions
    Felicity F. Nielson, Sean Colby, Dennis Thomas, Ryan Scott Renslow, Thomas Metz · 2021 · Analytical Chemistry
46. On modeling and utilizing chemical compound information with deep learning technologies: A task-oriented approach
    Sangsoo Lim, Sangseon Lee, Yinhua Piao, MinGyu Choi, Dongmin Bang, Jeonghyeon Gu, Sun Kim · 2022 · Computational and Structural Biotechnology Journal
47. DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual Screening
    Hyeongwoo Kim, Kyung-Hoon Lee, Chansu Kim, Jaechang Lim, Woo Youn Kim · 2023 · Journal of Chemical Information and Modeling
48. Web-based 3D-visualization of the DrugBank chemical space
    Mahendra Awale, Jean‐Louis Reymond · 2016 · Journal of Cheminformatics
49. Fragment-based design of selective GPCR ligands guided by free energy simulations
    Pierre G. Matricon, Duc Duy Vo, Zhan‐Guo Gao, Jan O. Kihlberg, Kenneth A. Jacobson, Jens Carlsson · 2021 · Chemical Communications
50. Tracking Molecular Fragmentation in Electron–Ionization Mass Spectrometry with Ultrafast Time Resolution
    Marcos M. Dantus · 2024 · Accounts of Chemical Research
51. Chemical space as a unifying theme for chemistry
    Jean‐Louis Reymond · 2025 · Journal of Cheminformatics
52. Making sense of chemical space network shows signs of criticality
    Nicola Amoroso, Nicola Gambacorta, Fabrizio Mastrolorito, Maria Vittoria Togo, Daniela Trisciuzzi, Alfonso Monaco, Ester Pantaleo, Cosimo Altomare, Fulvio Ciriaco, Orazio Nicolotti · 2023 · Scientific Reports
53. COATI: Multimodal Contrastive Pretraining for Representing and Traversing Chemical Space
    Benjamin Kaufman, Edward Williams, Carl Underkoffler, Ryan D. Pederson, Narbe Mardirossian, Ian Watson, John Parkhill · 2024 · Journal of Chemical Information and Modeling
54. Triply Selective & Sequential Diversification at C sp 3 : Expansion of Alkyl Germane Reactivity for C−C & C−Heteroatom Bond Formation
    Eric Ahrweiler, Markus D. Schoetz, Gurdeep Singh, Quentin P. Bindschaedler, Alba Sorroche, Franziska Schoenebeck · 2024 · Angewandte Chemie International Edition
55. Predicting Deprotonation Sites Using Alchemical Derivatives
    Macarena Muñoz, Andrés Robles‐Navarro, Patricio Fuentealba, Carlos Cárdenas · 2020 · The Journal of Physical Chemistry A
56. Evaluation of QSAR Equations for Virtual Screening
    J. Dominik Spiegel, Hanoch Senderowitz · 2020 · International Journal of Molecular Sciences
57. The Playbooks of Medicinal Chemistry Design Moves
    Mahendra Awale, Jérôme Hert, Laura Guasch, Sereina Riniker, Christian Krämer · 2021 · Journal of Chemical Information and Modeling
58. Insecticide discovery–“Chance favors the prepared mind”
    Thomas C. Sparks, Beth A. Lorsbach · 2023 · Pesticide Biochemistry and Physiology
59. Discovery of a Hydroxylamine-Based Brain-Penetrant EGFR Inhibitor for Metastatic Non-Small-Cell Lung Cancer
    Jarvis Hill, Robert M. Jones, David Crich · 2023 · Journal of Medicinal Chemistry
60. Artificial intelligence methods in kinase target profiling: Advances and challenges
    Shukai Gu, Huanxiang Liu, Liwei Liu, Tingjun Hou, Yu Kang · 2023 · Drug Discovery Today
61. Electron-density-informed effective and reliable de novo molecular design and optimization with ED2Mol
    Mingyu Li, Kun Song, Jixiao He, Mingzhu Zhao, Gengshu You, Jie Zhong, Mengxi Zhao, Arong Li, Yu Chen, Guobin Li et al. · 2025 · Nature Machine Intelligence
62. Convergence of computer-aided drug discovery and artificial intelligence: Towards next-generation therapeutics
    Lin Zheng, Jia Cao, Lanlan Jing, Dongwei Kang, Zhao Wang, Xinyong Liu · 2025 · Pharmaceutical Science Advances
63. Perspectives on current approaches to virtual screening in drug discovery
    Ingo Muegge, Jörg Bentzien, Yunhui Ge · 2024 · Expert Opinion on Drug Discovery
64. Charting Regions of Cobalt’s Chemical Space with Maximally Large Magnetic Anisotropy: A Computational High-Throughput Study
    Lorenzo A. Mariano, Nguyen Vu Ha Anh, Valerio Briganti, Alessandro Lunghi · 2024 · Journal of the American Chemical Society
65. Complementary Site‐Selective Halogenation of Nitrogen‐Containing (Hetero)Aromatics with Superacids
    Alexander Mamontov, Agnès Martin‐Mingot, Benoît Métayer, Omar Karam, Fabien Zunino, Fodil Bouazza, Sébastien Thibaudeau · 2020 · Chemistry - A European Journal
66. Data Science in Chemical Engineering: Applications to Molecular Science
    Chowdhury M. Ashraf, Nisarg Joshi, David A. C. Beck, Jim Pfaendtner · 2021 · Annual Review of Chemical and Biomolecular Engineering
67. The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes
    David Balcells, Bastian Bjerkem Skjelstad · 2020 · ChemRxiv
68. Routescore: Punching the Ticket to More Efficient Materials Development
    Martin T. Seifrid, Riley J. Hickman, Andrés Aguilar‐Granda, Cyrille Lavigne, Jenya Vestfrid, Tony Wu, Théophile Gaudin, Emily J. Hopkins, Alán Aspuru‐Guzik · 2022 · ACS Central Science
69. Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery
    Nicholas Casetti, Javier Emilio Alfonso Ramos, Connor W. Coley, Thijs Stuyver · 2023 · Chemistry - A European Journal
70. Exploring the combinatorial explosion of amine–acid reaction space via graph editing
    Rui Zhang, Babak A. Mahjour, Andrew Outlaw, Andrew McGrath, Tim Hopper, Brian P. Kelley, W. Patrick Walters, Tim Cernak · 2024 · Communications Chemistry
71. From properties to materials: An efficient and simple approach
    Kai Huwig, Chencheng Fan, Michael Springborg · 2017 · The Journal of Chemical Physics
72. Chemoinformatics in Food Science
    Andrea Peña‐Castillo, Oscar Méndez‐Lucio, John R. Owen, Karina Martínez‐Mayorga, José L. Medina‐Franco · 2018 · Wiley eBooks
73. Signals in the Cells: Multimodal and Contextualized Machine Learning Foundations for Therapeutics
    Alejandro Velez-Arce, Xiang Lin, Michelle M. Li, Kexin Huang, Wenhao Gao, Tianfan Fu, Bradley L. Pentelute, M Kellis, Marinka Žitnik · 2024 · bioRxiv (Cold Spring Harbor Laboratory)
74. Machine learning-assisted prediction and optimization of electrocatalytic activity
    Huaxin Song, Zhipeng Sun, Yilin Hao, Xiangfen Jiang, Xuebin Wang · 2025 · Journal of Material Science and Technology
75. Computational Landscape in Drug Discovery: From AI/ML Models to Translational Application
    Deepak Sharma, Madhu Anabala, V. Vanitha Jain, Mukul Shyam, Sabina Evan Prince, Rajiniraja Muniyan · 2025 · Scientifica
76. Prediction of Chromatography Conditions for Purification in Organic Synthesis Using Deep Learning
    Mantas Vaškevičius, Jurgita Kapočiūtė-Dzikienė, Liudas Šlepikas · 2021 · Molecules
77. Current and future machine learning approaches for modeling atmospheric cluster formation
    Jakub Kubečka, Yosef Knattrup, Morten Engsvang, Andreas Buchgraitz Jensen, Daniel Ayoubi, Haide Wu, Ove Christiansen, Jonas Elm · 2023 · Nature Computational Science
78. A community effort in SARS‐CoV‐2 drug discovery
    Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé, Simon Olsson, Lluı́s Raich, Robin Winter, Hatice Gökcan et al. · 2023 · Molecular Informatics
79. Mapping of Drug-like Chemical Universe with Reduced Complexity Molecular Frameworks
    Aleksejs Kontijevskis · 2017 · Journal of Chemical Information and Modeling
80. Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules
    Jong Youl Choi, Pei Zhang, Kshitij R. Mehta, Andrew E. Blanchard, Massimiliano Lupo Pasini · 2022 · Journal of Cheminformatics
81. Exploring the GDB-13 Chemical Space Using Deep Generative Models
    Josep Arús‐Pous, Thomas Blaschke, Silas Ulander, Jean‐Louis Reymond, Hongming Chen, Ola Engkvist · 2018 · ChemRxiv
82. Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks
    Tomohiro Nakamura, Shinsaku Sakaue, Kaito Fujii, Yu Harabuchi, Satoshi Maeda, Satoru Iwata · 2022 · Scientific Reports
83. Stacked ensemble learning on HaCaT cytotoxicity for skin irritation prediction: A case study on dipterocarpol
    Tarapong Srisongkram, Nur Fadhilah Syahid, Dheerapat Tookkane, Natthida Weerapreeyakul, Ploenthip Puthongking · 2023 · Food and Chemical Toxicology
84. COBRA web application to benchmark linear regression models for catalyst optimization with few-entry datasets
    Zhen Zhu Cao, Laura Falivene, Albert Poater, Bholanath Maity, Ziyung Zhang, Gentoku Takasao, Sadeed Bin Sayed, Andrea Petta, Giovanni Talarico, Romina Oliva et al. · 2024 · Cell Reports Physical Science
85. AI ‐Driven Discovery of High Performance Polymer Electrodes for Next‐Generation Batteries
    Subhash V. S. Ganti, Lukas Wölfel, Christopher Kuenneth · 2025 · Journal of Polymer Science
86. Privileged Chiral Photocatalysts
    Emanuel Studer, Smita Mandal, Timo Stünkel, Ryan Gilmour · 2025 · Angewandte Chemie International Edition
87. Cumulative Green Chemistry Principle Score for Objective Assessment of Drug Synthesis
    Anila Nuthi, Bhakti Umesh Hirlekar, Krishan Dev Singh, Farhana Rozy, Upadhyayula Suryanarayana Murty, Vaibhav A. Dixit · 2023 · ACS Sustainable Chemistry & Engineering
88. Insights into the structure-activity relationship of pyrimidine-sulfonamide analogues for targeting BRAF V600E protein
    Tarapong Srisongkram, Dheerapat Tookkane · 2024 · Biophysical Chemistry
89. Insightful t-SNE guided exploration spotlighting Palbociclib and Ribociclib analogues as novel WEE1 kinase inhibitory candidates
    Rajesh Muthuraj, Dhanushya Gopal, Iqrar Ahmed, Jaikanth Chandrasekaran · 2024 · Journal of Biomolecular Structure and Dynamics
90. Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space
    Kenneth López Pérez, Edgar López‐López, Flavie Soulage, Eloy Félix, José L. Medina‐Franco, Ramón Alain Miranda‐Quintana · 2025 · Journal of Chemical Information and Modeling
91. Chemoinformatics: a perspective from an academic setting in Latin America
    J. Jesús Naveja, Claudia Oviedo, Nicole N. Trujillo-Minero, José L. Medina‐Franco · 2017 · Molecular Diversity
92. Catalysis in medicinal chemistry
    Spencer D. Dreher · 2019 · Reaction Chemistry & Engineering
93. Reproducing global potential energy surfaces with continuous-filter convolutional neural networks
    Kurt R. Brorsen · 2019 · The Journal of Chemical Physics
94. A Novel Method for the Inverse QSAR/QSPR to Monocyclic Chemical Compounds Based on Artificial Neural Networks and Integer Programming
    Ren Ito, Naveed Ahmed Azam, Chenxi Wang, Aleksandar Shurbevski, Hiroshi Nagamochi, Tatsuya Akutsu · 2021 · Transactions on computational science and computational intelligence
95. Boron-Enabled Stereoselective Synthesis of Polysubstituted Housanes
    Hao Fang, Aimara García‐Camacho, Ho Seong Hwang, Atthawut Sudsamart, Constantin Gabriel Daniliuc, Oleksandr O. Grygorenko, Ignacio Funes‐Ardoiz, John J. Molloy · 2025 · Journal of the American Chemical Society
96. A Novel Method for Inference of Chemical Compounds of Cycle Index Two with Desired Properties Based on Artificial Neural Networks and Integer Programming
    Jianshen Zhu, Chenxi Wang, Aleksandar Shurbevski, Hiroshi Nagamochi, Tatsuya Akutsu · 2020 · Algorithms
97. AI-Aided Search for New HIV-1 Protease Ligands
    Roberto Arrigoni, Luigì Santacroce, Andrea Ballini, Luigi Leonardo Palese · 2023 · Biomolecules
98. Palladium-catalyzed denitrogenation/vinylation of benzotriazinones with vinylene carbonate
    Jiang Nan, Qiong Huang, Xinran Men, Shuai Yang, Jing Wang, Yangmin Ma · 2024 · Chemical Communications
99. Exploring the chemical subspace of RPLC: A data driven approach
    Denice van Herwerden, Alexandros Nikolopoulos, Leon Barron, Jake William O'Brien, Bob W.J. Pirok, Kevin Victor Thomas, Saer Samanipour · 2024 · Analytica Chimica Acta
100. Structural database resources for biological macromolecules
     Luciano A. Abriata · 2016 · Briefings in Bioinformatics