The Chemical Space Project

Cited by (715)

Items 501–600 of 715

1. Helping to improve the practice of cheminformatics
   Rajarshi Guha, Egon Willighagen · 2017 · Journal of Cheminformatics
2. ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
   Justin S. Smith, Olexandr Isayev, Adrián E. Roitberg · 2017 · arXiv (Cornell University)
3. Dedenser: A Python Package for Clustering and Downsampling Chemical Libraries
   Armen G. Beck, Jonathan A. Fine, Yu‐hong Lam, Edward C. Sherer, Erik L. Regalado, Pankaj Aggarwal · 2025 · Journal of Chemical Information and Modeling
4. Constructing Innovative Covalent and Noncovalent Compound Libraries: Insights from 3D Protein–Ligand Interactions
   Xiaohe Xu, Weijie Han, Xiangzhen Ning, Chengdong Zang, Chengcheng Xu, Chen Zeng, Chengtao Pu, Yanmin Zhang, Yadong Chen, Haichun Liu · 2024 · Journal of Chemical Information and Modeling
5. Artificial intelligence for drug target identification
   Yufan Li, Jie Huang, Yufeng Sheng, Chaoyang Wei, Mengya Liu, Xingyou Wang, Yang Chen, Xutong Li, Mingyue Zheng · 2025 · Annual reports in medicinal chemistry
6. Generative Multiobjective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design
   Madhav R. Muthyala, Farshud Sorourifar, Tianhong Tan, You Peng, Joel A. Paulson · 2025 · Industrial & Engineering Chemistry Research
7. Measuring AI Progress in Drug Discovery: A Reproducible Leaderboard for the Tox21 Challenge
   Antonia T. Ebner, Christoph Bartmann, Sonja Topf, Günter Klambauer, Johannes Schimunek, Sohvi Luukkonen · 2026 · Journal of Chemical Information and Modeling
8. Quantum Inner Product Scoring with Grid-Based Maps for Structure-Based Virtual Screening
   Pei‐Kun Yang · 2026 · Journal of Chemical Theory and Computation
9. Generative AI‐Driven Accelerated Discovery of Passivation Molecules for Perovskite Solar Cells
   Adroit T. N. Fajar, G. Lambard, Jessie Manopo, Ruili Guo, Kevin Septioga, Rizfi Fariz Pari, Toshinori Matsushima, Zhanglin Guo · 2026 · Advanced Science
10. Toward autonomous discovery in small-molecule organic photovoltaics: A review integrating artificial intelligence and machine learning within the molecular design landscape
    Sania Ismaeel, Sidra Manzoor, Muhammad Zohaib Sabir · 2026 · Organic Electronics
11. CheMLT-F: multitask learning in biochemistry through transformer fusion
    Vladislav Mun, Siamac Fazli · 2026 · Journal of Cheminformatics
12. QuantumPioneer: Scalable Generation of Quantum Chemical Data for Solution-Phase Hydrogen Transfer Reactions
    Haoyang Wu, Jonathan Wenyuan Zheng, Hao‐Wei Pang, Yu-Chi Kao, Akshat Shirish Zalte, Charlles R. A. Abreu, Emad Al Ibrahim, Sayandeep Biswas, Chansup Byun, Jackson W. Burns et al. · 2026 · Journal of the American Chemical Society
13. A comprehensive review of artificial intelligence in drug design: methods, applications, and challenges
    Yi Fang, Xiaoyong Pan, Hong‐Bin Shen · 2026 · Digital Discovery
14. Visualization of multi-property landscapes for compound selection and optimization
    Antonio de la Vega de León, Shilva Kayastha, Dilyana Dimova, Thomas Schultz, Jürgen Bajorath · 2015 · Journal of Computer-Aided Molecular Design
15. Multi-Property De Novo Drug Design Using Multi-Objective Deep Reinforcement Learning
    Haorun Li · 2023 · International Conference on Algorithms, Computing and Data Processing (ACDP)
16. Biomedical Data Types, Sources, Content, and Retrieval
    Gourab Das, Indira Ghosh · 2024 · Transactions on computer systems and networks
17. 4,6-Disubstituted pyrimidine-based microtubule affinity-regulating kinase 4 (MARK4) inhibitors: synthesis, characterization, in-vitro activity and in-silico studies
    Ashanul Haque, Khalaf M. Alenezi, Mohd. Saeed Maulana Abdul Rasheed, Md. Ataur Rahman, Saleha Anwar, Shahzaib Ahamad, Dinesh Kumar Gupta · 2025 · Frontiers in Pharmacology
18. Bayesian illumination: Inference and quality-diversity accelerate generative molecular models
    Jonas Verhellen · 2025 · SciPost Chemistry
19. Non-Targeted Analysis (NTA) of Plasma and Liver from Sprague Dawley Rats Exposed to Perfluorohexanesulfonamide (PFHxSA), a Precursor to Perfluorohexane Sulfonic Acid (PFHxS)
    Denise K. MacMillan, Jackson G. Bounds, William A. Willis, Mark J. Strynar, Barbara A. Wetmore, Richard J. Liberatore, James P. McCord, Michael J. DeVito · 2025 · Toxics
20. A dynamic programming algorithm for generating chemical isomers based on frequency vectors
    Ryota Ido, Naveed Ahmed Azam, Jianshen Zhu, Hiroshi Nagamochi, Tatsuya Akutsu · 2025 · Scientific Reports
21. Carbon-based transition metal chalcogenides for wearable sensors, energy storage, and photodetector applications
    C. Ahia, Hassan O. Shoyiga, Nicholas Rono, S. Akpasi, Judith Letsoalo, N. Raleie, L. Katata-Seru, S. Kiambi, O. E. Fayemi, E. L. Meyer · 2025 · Advances in Physics: X
22. Towards a systematic analysis of structure-activity relationships of 5-LOX inhibitors through activity landscape and chemotype enrichment
    T.K. Shameera Ahamed, Karuvanthodi Muraleedharan · 2020 · Chemometrics and Intelligent Laboratory Systems
23. Estimating Recovery in the Liquid–Liquid Extraction Chemical Space
    Kaleb J. Duelge, Joshua A. Young · 2023 · Biomedical Materials & Devices
24. Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining
    Luis J. Walter, Tristan Bereau · 2025 · Chemical Science
25. Cu‐Controlled Enantiodivergence in Pd‐Catalyzed Stille Cross‐Coupling Reactions
    Glenn Ralph, Reghuvaran S. Asha, Luis A. Borrego‐Castenada, Jacqueline M. Laddusaw, Xinghua Ma, Nana B. Agyemang, Daniel W. Zuschlag, Benjamin Murray, Khatia Targamadze, Paul Ha‐Yeon Cheong et al. · 2026 · Angewandte Chemie International Edition
26. Chemical compound design using nuclear charge distributions
    Berend Christopher Rinderspacher · 2018 · Journal of Mathematical Chemistry
27. Combining bioinformatics, chemoinformatics and experimental approaches to design chemical probes: Applications in the field of blood coagulation
    Bruno O. Villoutreix · 2016 · Annales Pharmaceutiques Françaises
28. Mild Thio‐Diversification of Bioactive Natural Products. Withaferin A: A Case study.
    Carina Noelia Casero, J. N. Garay Novillo, Manuela E. García, Juan Carlos Oberti, Viviana Estela Nicotra, Alicia B. Peñéñory, Fabricio R. Bisogno · 2017 · ChemistrySelect
29. Catalytic, Regioselective 1,4‐Fluorodifunctionalization of Dienes
    You‐Jie Yu, Michael Schäfer, Constantin Gabriel Daniliuc, Ryan Gilmour · 2022 · Angewandte Chemie
30. HTE as a Tool in C–H Activation Reaction Discovery and Late-Stage Functionalization of Pharmaceuticals
    Stig D. Friis, Erik Weis, Magnus J. Johansson · 2022 · ACS symposium series
31. Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties
    Zsófia Borbála Rózsa, Anita Rágyanszki, Béla Viskolcz, Milán Szöri · 2023 · Computational and Theoretical Chemistry
32. A Benchmark Study of Protein–Fragment Complex Structure Calculations with NMR2
    Felix Torres, Gabriela R. Stadler, Witek Kwiatkowski, Julien Orts · 2023 · International Journal of Molecular Sciences
33. An Innovative Inducer of Platelet Production, Isochlorogenic Acid A, Is Uncovered through the Application of Deep Neural Networks
    Taian Yi, Jiesi Luo, Ruixue Liao, Long Wang, Anguo Wu, Yueyue Li, Ling Zhou, Chengyang Ni, Kai Wang, Xiaoqin Tang et al. · 2024 · Biomolecules
34. Mining Large Databases to Find New Leads with Low Similarity to Known Actives: Application to Find New DPP-IV Inhibitors
    María José Ojeda, Àngela Casanova‐Martí, Aleix Gimeno, Sarah Tomas‐Hernández, Adrià Cereto‐Massagué, Gerhard Wolber, Raúl Beltrán‐Debón, Cristina Valls, Miquel Mulero, Montserrat Pinent et al. · 2019 · Future Medicinal Chemistry
35. Antitumor Activity of New Chemical Compounds in Triple Negative Mammary Adenocarcinoma Models
    Maria Virginia Giolito, Cristián M. Camacho, Maitena Martinez‐Amezaga, Carla I. Traficante, Rocío Giordano, Patricia G. Cornier, Ernesto G. Mata, Carina M. L. Delpiccolo, Dora B. Boggián, Antonela Del Giúdice et al. · 2020 · Future Science OA
36. Development of Practical Artificial Intelligence System for Drug Discovery and Its Application to Activity Prediction of Small Molecule Protein-Protein Interaction Modulators
    Hirotsugu Komatsu, Ken Ikeda, Takeshi Tanaka, Takao Matsuzaki · 2019 · Journal of Biological Macromolecules
37. Symphonies of metabolomics
    Denise Slenter · 2024
38. Non-adiabatic molecular dynamics of PAH-related complexes
    Evgeny Posenitskiy · 2020 · theses.fr (ABES)
39. Drug Discovery and Development for Rare Genetic Disorders
    Mohamed Y. Zaky, Tasneem Abaza · 2024 · Springer eBooks
40. Development of Drug-Induced Gene Expression Ranking Analysis (DIGERA) and Its Application to Virtual Screening for Poly (ADP-Ribose) Polymerase 1 Inhibitor
    Hyein Cho, Kyoung Tai No, Hocheol Lim · 2024 · International Journal of Molecular Sciences
41. Photocatalytic synthesis of 3,3-disubstituted cyclobutanols via trifunctionalization of [1.1.1]propellane
    Jiacheng Li, Yue Wang, Yijun Jin, Longyi Li, Guoxiang Bao, Xingyi Zhu, Xinpeng Jiang · 2025 · Green Chemistry
42. Computational Exploration of Small Hydrocarbon Networks: A Stochastic Generation and DFT Refinement Framework
    Sandip Giri, Sayon Satpati, Tarun Kumar Roy, Subhas Ghosal, Anakuthil Anoop · 2025 · Journal of Computational Chemistry
43. Transfer learning from custom-tailored virtual molecular databases to real-world organic photosensitizers for catalytic activity prediction
    Naoki Noto, Taiki Nagano, Mikito Fujinami, Ryosuke Kojima, Susumu Saito · 2025 · Communications Chemistry
44. Dynamic Dual Role as Cationic Cu + and Cu Alkoxide in Cu-Catalyzed Dearomative Cascade Reactions
    Riku Konta, Haruto Suzuki, Takuma Sato, Masahiro Terada, Itaru Nakamura · 2026 · Organic Letters
45. Data-driven discovery of methane hydrate promoters
    Yusung Ok, Youngjune Park · 2026 · npj Computational Materials
46. Clustering molecular energy landscapes by adaptive network embedding
    Paula Mercurio, Ди Лю · 2024 · Journal of Materials Informatics
47. A Fast and Efficient Molecular Networking Approach for Reactivity of Natural Products Exploration in Plant Extracts: Application to Diterpene Esters from Euphorbia dendroides
    Mélissa Nothias-Esposito, Fanny Roussi, Julien Paolini, Marc Litaudon, Sandy Desrat · 2024 · Journal of Natural Products
48. Smart distributed data factory volunteer computing platform for active learning-driven molecular data acquisition
    Tsolak Ghukasyan, Vahagn Altunyan, Aram Bughdaryan, Tigran Aghajanyan, Khachik Smbatyan, Garegin A. Papoian, Garik Petrosyan · 2025 · Scientific Reports
49. Undersampling Techniques for Nonlinear Chemical Space Visualization
    Akash Surendran, Krisztina Zsigmond, Ramón Alain Miranda‐Quintana · 2026 · Molecular Informatics
50. Development of an On-DNA Platform Molecule Bearing a Diazidestructure and Its Application to DEL Synthesis
    Hiroyuki Miyachi, Masaki Koshimizu, Manussada Ratanasak, Yasuteru Shigeta, Masashi Suzuki · 2025 · International Journal of Molecular Sciences
51. The computationally guided design of selective targeters of multiple proteins (STaMPs) as a new opportunity for small molecule drug discovery
    Thomas M. Kaiser · 2025 · Frontiers in Pharmacology
52. Mining Structural Information from Gas Chromatography-Electron-Impact Ionization-Mass Spectrometry Data for Analytical-Descriptor-Based Quantitative Structure–Activity Relationship
    Yasuyuki Zushi · 2025 · Journal of Xenobiotics
53. Representative Random Sampling of Chemical Space
    Diego J. Monterrubio-Chanca, Guido Falk von Rudorff · 2025 · Journal of Chemical Theory and Computation
54. Quantum Machine Learning for Drug Discovery: Taxonomy, Research Challenges, and the Road Ahead
    Yen H. P. Duong, Syed Muhammad Abuzar Rizvi, B. D. E. McNiven, Tuan Thanh Nguyen, Hyundong Shin, Octavia A. Dobre, Trung Q. Duong · 2025 · ACM Computing Surveys
55. Bidirectional reinforcement learning neural network for constrained molecular design
    Junan Lin, Jiří Hostaš, Anguang Hu, Hang Hu, Hsu Kiang Ooi, Mohammad Sajjad Ghaemi · 2025 · Scientific Reports
56. Constructing and characterizing trillion-scale combinatorial chemical library
    Jiaqi Su, Fu V. Song, Di Huang, Maofu Liao · 2026 · Journal of Cheminformatics
57. ChemAligner-T5: A Unified Text-to-Molecule Model via Representation Alignment
    Nam Van Hai Phan, Khoa Minh Nguyen, Ngoc Thien Phu Nguyen, Nguyen Doan Hieu Nguyen, Tri Minh Pham, Duc Ngoc Minh Dang · 2026 · Communications in computer and information science
58. Defining a Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction
    K. SUGA, Hayato Takahashi, Kei Terayama, Masato Sumita, Shohei Saito · 2026 · Journal of Chemical Information and Modeling
59. What makes a plausible metal–organic framework linker? Discovery from a general chemical database
    Gianmarco Terrones, S. Huang, Akash Ball, Changhwan Oh, Matthew P. Rivera, Heather J. Kulik · 2026 · Digital Discovery
60. Computational data as the fuel for AI in chemistry
    Ross James Urquhart, Tell Tuttle · 2026 · Chemical Science
61. Efficient visualization of chemical space
    Akash Surendran, Krisztina Zsigmond, Lexin Chen, Ramón Alain Miranda‐Quintana · 2026 · Chemical Science
62. Predicting molecular structure from sparse NMR data, proof-of-concept using a graph neural network
    Ben Honoré, Calvin Yiu, Jose Napolitano, Dave Russell, Iuni Margaret Laura Trist, Ruth E. Dooley, Craig Philip Butts · 2026 · Digital Discovery
63. Artificial Intelligence‐Driven Inverse Design of Singlet Fission Candidates in the Acene family
    Rafael G. Uceda, Boris Pérez‐Cañedo, Sandra Míguez‐Lago, Carlos M. Cruz, Joaquín J Torres, Omar Nuñez, Luı́s Álvarez de Cienfuegos, Antonio J. Mota, D. Miguel, Juan M. Cuerva · 2026 · Advanced Science
64. Artificial intelligence in drug discovery: Integrating data, models, and mechanisms for next-generation therapeutics
    Rajashekar Korutla, Tanisha Garg, Shridhar Sunilkumar Pol, Venkatesh Shivandi, Samuel Gnanam, Kumara Swamy Padari, Saeed Amal · 2026 · Artificial Intelligence in the Life Sciences
65. Drug discovery
    Susan M. Miller, Walter H. Moos, Barbara H. Munk, Stephen A. Munk · 2016 · Elsevier eBooks
66. Step IIIb: The Drug-Like Chemical Diversity Pool: Diverse and Targeted Compound Collections
    Pierfausto Seneci · 2018 · Elsevier eBooks
67. Computational compound screening of biomolecules and soft materials by molecular simulations
    Tristan Bereau · 2020 · Modelling and Simulation in Materials Science and Engineering
68. Leveraging HTE in Non-canonical Amino Acid Synthesis and Peptide Ligation
    Niki R. Patel, Danielle M. Schultz · 2022 · ACS symposium series
69. A Gated Spatial-Channel Transformer Network for the Prediction of Molecular Properties
    Jiahao Shen, Qiang Tong, Zhanqi Cui, Zanqiang Dong, Xiulei Liu · 2022 · International Congress on Image and Signal Processing (CISP)
70. Streamlining pipeline efficiency: a novel model-agnostic technique for accelerating conditional generative and virtual screening pipelines
    Karthik Viswanathan, Manan Goel, Siddhartha Laghuvarapu, Girish Varma, U. Deva Priyakumar · 2023 · Scientific Reports
71. The octet rule in chemical space: generating virtual molecules
    Rafel Israels, Astrid Maaß, Jan Hamaekers · 2017 · Molecular Diversity
72. Theoretical studies of conformational analysis and intramolecular dynamic phenomena
    Ibón Alkorta, José Elguero · 2019 · Structural Chemistry
73. An Improved Integer Programming Formulation for Inferring Chemical Compounds with Prescribed Topological Structures
    Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu · 2021 · Lecture notes in computer science
74. Evolutionary Algorithms and Workflows for De Novo Catalyst Design
    Marco Foscato, Jonas B. Ekeli, Marcello Costamagna, D. Grellscheid, Vidar Remi Jensen · 2023 · Elsevier eBooks
75. 300-fold higher neuro- and immunotoxicity from low-redox transformation of carbamazepine
    Tom M. Nolte · 2023 · Toxicology Reports
76. De Novo Design of Target-Specific Ligands Using BERT-Pretrained Transformer
    Yangkun Zheng, Fengqing Lu, Jiajun Zou, Haoyu Hua, Xiaoli Lu, Xiaoping Min · 2023 · Lecture notes in computer science
77. Is artificial intelligence associated with chemist’s creativity represents a threat to humanity?
    Jean‐Louis Kraus · 2018 · AI & Society
78. Cognitive Chemistry: The Marriage of Machine Learning and Chemistry to Accelerate Materials Discovery
    Edward O. Pyzer‐Knapp · 2019 · Wiley eBooks
79. Fragment‐Based Lead Discovery
    Roderick E. Hubbard · 2021 · Wiley eBooks
80. Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates
    Jenna A. Bilbrey, Logan T. Ward, Sutanay Choudhury, Neeraj Kumar, Ganesh Sivaraman · 2021 · arXiv (Cornell University)
81. Machine Learning-Guided Equations for Super-Fast Prediction of Methane Storage Capacities of COFs
    Alauddin Ahmed · 2020 · ChemRxiv
82. OSCAR: An Extensive Repository of Chemically and Functionally Diverse Organocatalysts
    Simone Gallarati, Puck van Gerwen, Rubén Laplaza, Sergi Vela, Alberto Fabrizio, Clémence Corminbœuf · 2022 · ChemRxiv
83. Molecular Generation Targeting Desired Electronic Properties via Deep Generative Models
    Yuan Qi, Alejandro Santana‐Bonilla, Martijn A. Zwijnenburg, Kim E. Jelfs · 2019 · ChemRxiv
84. Using Artificial Intelligence forde novoDrug Design and Retrosynthesis
    Rohit Romesh Arora, Nicolas Brosse, Clarisse Descamps, Nicolas Devaux, Nicolas Do Huu, Philippe Gendreau, Yann Gaston‐Mathé, Maud Parrot, Quentin Perron, Hamza Tajmouati · 2024 · Wiley eBooks
85. AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
    Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen · 2024 · ChemRxiv
86. Modular Open-access and Open-source julia language Toolbox for Processing of HRMS Data: jHRMSToolBox
    Denice van Herwerden, Etienne Kant, Miranda E. Jackson, Chloe L. Fender, Manuel García‐Jaramillo, Jake William O'Brien, Kevin Victor Thomas, Saer Samanipour · 2024 · ChemRxiv
87. QuantaMind MD enables protein modeling with ab initio accuracy
    Song Xia, Deqiang Zhang, Shang Xu, Jinbo Xu · 2025 · bioRxiv (Cold Spring Harbor Laboratory)
88. A community effort to discover small molecule SARS-CoV-2 inhibitors
    Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé, Simon Olsson, Lluı́s Raich, Robin Winter, Hatice Gökcan et al. · 2023 · ChemRxiv
89. MoreRed: Molecular Relaxation by Reverse Diffusion with Time Step Prediction
    Khaled Kahouli, Stefaan S. P. Hessmann, Klaus‐Robert Müller, Shinichi Nakajima, Stefan Gugler, Niklas W. A. Gebauer · 2024 · Zenodo (CERN European Organization for Nuclear Research)
90. PFAS free chemically amplified resists enabled by low activation energy hydrocarbon cage monomers
    Liu, Yizhou, Summersgill, Matthew D., Cheng, Han-Hao, Chow, Sharon, Im, Elijah, Du, Yining, Xing, Hui, Houston, Sevan D., Nielsen, Brian, Whittaker, Andrew K. et al. · 2026 · Chemical Science
91. Fragment-Based Drug Design by NMR
    Alexander L. Breeze · 2016 · Elsevier eBooks
92. Step IIIa: Biological Hit Discovery Through High-Throughput Screening (HTS): Random Approaches and Rational Design
    Pierfausto Seneci · 2018 · Elsevier eBooks
93. OBSOLETE: Topical Chemical Space in Relation to Biological Space
    Alberto Massarotti · 2019 · Elsevier eBooks
94. Kant, Cassirer, and the Idea of Chemical Element
    Farzad Mahootian · 2020 · Oxford University Press eBooks
95. Machine Learning-Guided Equations for Super-Fast Prediction of Methane Storage Capacities of COFs
    Alauddin Ahmed · 2020 · SSRN Electronic Journal
96. Estudios, Contrapunto Callas-Gencer: Crítica discográfica
    Arturo Reverter · 1981 · Ritmo
97. Chemistry
    Colin Bird, Jeremy Graham Frey · 2022 · Springer eBooks
98. Faculty Opinions recommendation of Fragment hits: what do they look like and how do they bind?
    Jane Endicott · 2019 · Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature
99. Chemistry
    Colin Bird, Jeremy Graham Frey · 2018 · Springer eBooks
100. Individual & Collective Human Intelligence in Drug Design: Evaluating the Search Strategy
     Giovanni Cincilla, Simone Masoni, Jascha Blobel · 2020 · ChemRxiv