The Chemical Space Project

Cited by (715)

Items 301–400 of 715

1. A Mixed Integer Linear Programming Formulation to Artificial Neural Networks
   Tatsuya Akutsu, Hiroshi Nagamochi · 2019 · International Conference on Information Science and Systems (ICISS)
2. A Method for the Inverse QSAR/QSPR Based on Artificial Neural Networks and Mixed Integer Linear Programming
   Rachaya Chiewvanichakorn, Chenxi Wang, Zhe Zhang, Aleksandar Shurbevski, Hiroshi Nagamochi, Tatsuya Akutsu · 2020 · International Conference on Bioscience, Biochemistry and Bioinformatics (ICBBB)
3. Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics
   Shuo Ma, Yingjin Ma, Baohua Zhang, Yingqi Tian, Zhong Jin · 2021 · ACS Omega
4. Transmol: repurposing a language model for molecular generation
   Rustam Zhumagambetov, Ferdinand Molnár, Vsevolod A. Peshkov, Siamac Fazli · 2021 · RSC Advances
5. A novel method for inference of acyclic chemical compounds with bounded branch-height based on artificial neural networks and integer programming
   Naveed Ahmed Azam, Jianshen Zhu, Yanming Sun, Yu Shi, Aleksandar Shurbevski, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu · 2021 · Algorithms for Molecular Biology
6. TrGPCR: GPCR–Ligand Binding Affinity Prediction Based on Dynamic Deep Transfer Learning
   Yaoyao Lu, Runhua Zhang, Tengsheng Jiang, Qiming Fu, Zhiming Cui, Hongjie Wu · 2023 · IEEE Journal of Biomedical and Health Informatics
7. Improved fluorescence assays to measure the defects associated with F508del‐CFTR allow identification of new active compounds
   Emily Langron, Michela Iezzi Simone, Clémence Delalande, Jean‐Louis Reymond, David L. Selwood, Paola Vergani · 2017 · British Journal of Pharmacology
8. A diversity-oriented synthesis of polyheterocycles via the cyclocondensation of azomethine imine
   Arshad Jamal Ansari, Ramdas S. Pathare, Anita Kumawat, Antim K. Maurya, Sarika Verma, Vijai K. Agnihotri, Rahul Joshi, Ramesh K. Metre, Ashoke Sharon, R. T. Pardasani et al. · 2019 · New Journal of Chemistry
9. Domain adaptation of a SMILES chemical transformer to SELFIES with limited computational resources
   Obaid Khaleifah Alhmoudi, Mahmoud Aboushanab, Muhammed Thameem, Ali Elkamel, Ali AbdulKareem AlHammadi · 2025 · Scientific Reports
10. 30 years of AI for electrocatalysis: Where we are and what’s next?
    Haotian Chen, Enno Kätelhön, Yuanyuan Lu, Jun Cheng, Zhong‐Qun Tian, Richard G. Compton · 2025 · eScience
11. On the synthesis of machine learning and automated reasoning for an artificial synthetic organic chemist
    Maneesh K. Yadav · 2017 · New Journal of Chemistry
12. The Derivation of a Matched Molecular Pairs Based ADME/Tox Knowledge Base for Compound Optimization
    James A. Lumley, Prashant V. Desai, Ji‐Bo Wang, Suntara Cahya, Hongzhou Zhang · 2020 · Journal of Chemical Information and Modeling
13. Direct Prediction of Physicochemical Properties and Toxicities of Chemicals from Analytical Descriptors by GC–MS
    Yasuyuki Zushi · 2022 · Analytical Chemistry
14. An efficient green protocol for the preparation of acetoacetamides and application of the methodology to a one-pot synthesis of Biginelli dihydropyrimidines. Expansion of dihydropyrimidine topological chemical space
    Fernando H. S. Gama, Rodrigo O. M. A. de Souza, Simon J. Garden · 2015 · RSC Advances
15. Identification of acetylcholinesterase inhibitors using homogenous cell‐based assays in quantitative high‐throughput screening platforms
    Shuaizhang Li, Ruili Huang, Samuel Solomon, Yitong Liu, Bin Zhao, Michael F. Santillo, Menghang Xia · 2017 · Biotechnology Journal
16. Multi-targeting Drug Community Challenge
    Avner Schlessinger, Ruben A Abagyan, Heather A. Carlson, Kristen K. Dang, Justin Guinney, Ross Leigh Cagan · 2017 · Cell chemical biology
17. Extending accessible chemical space for the identification of novel leads
    Jürgen Bajorath · 2016 · Expert Opinion on Drug Discovery
18. POLYT5: an encoder-decoder foundation chemical language model for generative polymer design
    Harikrishna Sahu, Wei Xiong, Anagha Savit, Shivank S. Shukla, Rampi Ramprasad · 2026 · npj Artificial Intelligence
19. A data-driven machine learning approach for discovering potent LasR inhibitors
    Christabel Ming Ming Koh, Lilian Siaw Yung Ping, Christopher Ha Heng Xuan, Lau Bee Theng, Hwang Siaw San, Enzo A. Palombo, Xavier Chee Wezen · 2023 · Bioengineered
20. NRC-VABS: Normalized Reparameterized Conditional Variational Autoencoder with applied beam search in latent space for drug molecule design
    Arun Singh Bhadwal, Kamal Kumar, Neeraj Kumar · 2023 · Expert Systems with Applications
21. KNIME workflows for applications in medicinal and computational chemistry
    Ruchira Joshi, Zipeng Zheng, Palak Agarwal, Ma’mon M. Hatmal, Xinmin Chang, Paul M. Seidler, Ian S. Haworth · 2024 · Artificial Intelligence Chemistry
22. Chemical shift prediction in 13C NMR spectroscopy using ensembles of message passing neural networks (MPNNs)
    David C. Williamson, S. Lopez-Ponte, I. Iglesias, Nicola M. Tonge, Carlos Cobas, E. Kate Kemsley · 2024 · Journal of Magnetic Resonance
23. A View on Molecular Complexity from the GDB Chemical Space
    Ye Buehler, Jean‐Louis Reymond · 2025 · Journal of Chemical Information and Modeling
24. An Inverse QSAR Method Based on a Two-Layered Model and Integer Programming
    Yu Shi, Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu · 2021 · International Journal of Molecular Sciences
25. Genetic Algorithms for the Discovery of Homogeneous Catalysts
    Simone Gallarati, Puck van Gerwen, Alexandre A. Schoepfer, Rubén Laplaza, Clémence Corminbœuf · 2023 · CHIMIA International Journal for Chemistry
26. Remapping the Chemical Space and the Pharmacological Space of Drugs: What Can We Expect from the Road Ahead?
    Lucas Silva Franco, Bárbara da Silva Mascarenhas de Jesus, Pedro de Sena Murteira Pinheiro, Carlos Alberto Manssour Fraga · 2024 · Pharmaceuticals
27. iScore: A ML-Based Scoring Function for De Novo Drug Discovery
    Sayyed Jalil Mahdizadeh, Leif Axel Eriksson · 2025 · Journal of Chemical Information and Modeling
28. On-demand design of materials with enhanced dielectric properties via a machine learning-assisted materials genome approach
    Shujian Cao, Zhentao Zhang, Siqin Song, Haoxiang Lan, Liang Gao, Jiaping Lin, Chongyin Zhang, Wanyu Tang · 2025 · Journal of Materials Chemistry A
29. Synthesis of Structurally Diverse Emissive Molecular Rotors with Four-Component Ugi Stators
    Ma. Carmen García‐González, Andrés Aguilar‐Granda, Angel Zamudio‐Medina, Luis D. Miranda, Braulio Rodríguez‐Molina · 2018 · The Journal of Organic Chemistry
30. EViS: An Enhanced Virtual Screening Approach Based on Pocket–Ligand Similarity
    Wenyi Zhang, Jing Huang · 2022 · Journal of Chemical Information and Modeling
31. Energy Windows for Computed Compound Conformers: Covering Artefacts Or Truly Large Reorganization Energies?
    Nicolas Foloppe, I‐Jen Chen · 2019 · Future Medicinal Chemistry
32. Storing and Using Qualitative and Quantitative Structure–Activity Relationships in the Era of Toxicological and Chemical Data Expansion
    Sulev Sild, Geven Piir, Daniel C. Neagu, Uko Maran · 2019 · Royal Society of Chemistry eBooks
33. Autonome Entdeckung in den chemischen Wissenschaften, Teil I: Fortschritt
    Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen · 2019 · Angewandte Chemie
34. Atomic structure generation from reconstructing structural fingerprints
    Victor Fung, Shuyi Jia, Jiaxin Zhang, Sirui Bi, Junqi Yin, Panchapakesan Ganesh · 2022 · Machine Learning Science and Technology
35. Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs
    Federico Gago · 2023 · Marine Drugs
36. Synthesis in the Chemical Space Age
    Tim Cernak · 2016 · Chem
37. Machine Learning and Big-Data in Computational Chemistry
    Rafael Gómez‐Bombarelli, Alán Aspuru‐Guzik · 2018 · Springer eBooks
38. Fragment screening using biolayer interferometry reveals ligands targeting the SHP-motif binding site of the AAA+ ATPase p97
    Sebastian Bothe, Petra Hänzelmann, Stephan Böhler, Josef Kehrein, Markus Zehe, Christoph Wiedemann, Ute A. Hellmich, Ruth Brenk, Hermann Schindelin, Christoph Sotriffer · 2022 · Communications Chemistry
39. Reaction Space Charting as a Tool in Organic Chemistry Research and Development
    Eloy Lozano Baró, Pau Nadal Rodríguez, Jordi Juárez‐Jiménez, Ouldouz Ghashghaei, Rodolfo Lavilla · 2024 · Advanced Synthesis & Catalysis
40. Diamonds in Chemical Space: The Synthesis of Brexazine
    Leon Rebhan, Ye Buehler, Jean‐Louis Reymond · 2024 · Helvetica Chimica Acta
41. Structure-Based Generation of 3D Small-Molecule Drugs: Are We There Yet?
    Bo Yang, Chijian Xiang, Tongtong Li, Yunong Xu, Jianing Li · 2025 · Journal of Medicinal Chemistry
42. Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds
    Marina P. Oliveira, Philippe H. Hünenberger · 2021 · Physical Chemistry Chemical Physics
43. Machine Learning and Big-Data in Computational Chemistry
    Rafael Gómez‐Bombarelli, Alán Aspuru‐Guzik · 2020 · Springer eBooks
44. Access to high value sp 3 -rich frameworks using photocatalyzed [2 + 2]-cycloadditions of γ-alkylidene–γ-lactams
    Dimitris Kalaitzakis, Ioannis Kampouropoulos, Manolis Sofiadis, Tamsyn Montagnon, Georgios E. Vassilikogiannakis · 2022 · Chemical Communications
45. Identification of SARS-CoV-2 Main Protease Inhibitors Using Chemical Similarity Analysis Combined with Machine Learning
    K. Eurídice Juárez‐Mercado, Milton Abraham Gómez-Hernández, Juana Salinas-Trujano, Luis Córdova-Bahena, Clara Espitia, Sonia Mayra Pérez‐Tapia, José L. Medina‐Franco, Marco Antonio Velasco-Velázquez · 2024 · Pharmaceuticals
46. Developing RNA Aptamers for Potential Treatment of Neurological Diseases
    Zhen Huang, Li Niu · 2019 · Future Medicinal Chemistry
47. Multi-objective biofilm algorithm (MOBifi) for de novo drug design with special focus to anti-diabetic drugs
    R. Vasundhara Devi, S. Siva Sathya, Mohane Selvaraj Coumar · 2020 · Applied Soft Computing
48. CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry
    Christoph Gertig, Lorenz Fleitmann, Carl Hemprich, Janik Hense, André Bardow, Kai O. Leonhard · 2021 · Computers & Chemical Engineering
49. Computer‐Aided Molecular Design
    Tohid Nejad Ghaffar Borhani · 2022 · Wiley eBooks
50. Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
    Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanović, Viktor Zólyomi, Edward O. Pyzer‐Knapp · 2025 · Scientific Data
51. BioPrint Meets the AI Age: Development of Artificial Intelligence-Based ADMET Models for the Drug-Discovery Platform SAFIRE
    Sarah E. Biehn, Luis Miguel Goncalves, Juerg Lehmann, Jessica D Marty, Christoph Mueller, Samuel A. Ramirez, Fabien Tillier, Carleton R. Sage · 2024 · Future Medicinal Chemistry
52. An Automated Purification Workflow Coupled with Material-Sparing High-Throughput 1H NMR for Parallel Medicinal Chemistry
    Justin Bellenger, Martin R. M. Koos, Melissa Avery, Mark W. Bundesmann, Gregory M. Ciszewski, Bhagyashree Khunte, Carolyn A. Leverett, Gregory Ostner, Tim F. Ryder, Kathleen A. Farley · 2024 · ACS Medicinal Chemistry Letters
53. Rapid and modular synthesis of skeletally diverse natural product analogs by expansion of biosynthetic processes
    Hiroki Oguri · 2025 · Bulletin of the Chemical Society of Japan
54. Going beyond SMILES enumeration for data augmentation in generative drug discovery
    Helena Brinkmann, Antoine Argante, Hugo ter Steege, Francesca Grisoni · 2025 · Digital Discovery
55. Diffusion Models at the Drug Discovery Frontier: A Review on Generating Small Molecules Versus Therapeutic Peptides
    Yiquan Wang, Yahui Ma, Yu-Han Chang, Jiayao Yan, Jialin Zhang, Ming-Yi Cai, Kai Wei · 2025 · Biology
56. A New Integer Linear Programming Formulation to the Inverse QSAR/QSPR for Acyclic Chemical Compounds Using Skeleton Trees
    Fan Zhang, Jianshen Zhu, Rachaya Chiewvanichakorn, Aleksandar Shurbevski, Hiroshi Nagamochi, Tatsuya Akutsu · 2020 · Lecture notes in computer science
57. Spontaneous Formation of Functional Structures in Messy Environments
    Mayer, Christian · 2022 · Life
58. Yin-yang in drug discovery: rethinking de novo design and development of predictive models
    Ana L. Chávez‐Hernández, Edgar López‐López, José L. Medina‐Franco · 2023 · Frontiers in Drug Discovery
59. ChemoGraph: Interactive Visual Exploration of the Chemical Space
    Bharat Kale, Austin Clyde, Maoyuan Sun, Arvind Ramanathan, Rick L. Stevens, Michael E. Papka · 2023 · Computer Graphics Forum
60. Tree-Invent: A Novel Multipurpose Molecular Generative Model Constrained with a Topological Tree
    Mingyuan Xu, Hongming Chen · 2023 · Journal of Chemical Information and Modeling
61. When Data Are Lacking: Physics-Based Inverse Design of Biopolymers Interacting with Complex, Fluid Phases
    Jeroen Methorst, Niek van Hilten, Art Hoti, Kai Steffen Stroh, Herre Jelger Risselada · 2024 · Journal of Chemical Theory and Computation
62. Benchmarking machine-readable vectors of chemical reactions on computed activation barriers
    Puck van Gerwen, Ksenia R. Briling, Yannick Calvino Alonso, Malte Franke, Clémence Corminbœuf · 2024 · Digital Discovery
63. A physicochemical descriptor based method for effective and rapid screening of dual inhibitors against BACE-1 and GSK-3β as targets for Alzheimer’s disease
    Akhil Kumar, Gaurava Srivastava, Ashok Kumar Sharma · 2017 · Computational Biology and Chemistry
64. A distinctive transformation based diversity oriented synthesis of small ring carbocycles and heterocycles from biocatalytically derived enantiopure α-substituted-β-hydroxyesters
    Joydev Halder, Debabrata Das, Samik Nanda · 2018 · Organic & Biomolecular Chemistry
65. Generation of a Small Library of Natural Products Designed to Cover Chemical Space Inexpensively
    Steve O’Hagan, Douglas Bruce Kell · 2019
66. Unprecedented Potential for Neural Drug Discovery Based on Self-Organizing hiPSC Platforms
    Agustín Cota-Coronado, Jennifer C. Durnall, Néstor Fabián Díaz, Lachlan H. Thompson, N.E. Díaz-Martínez · 2020 · Molecules
67. Bioactivity characterization of herbal molecules
    Leticia Félix-Cuencas, Emilio Andrés Delis Hechavarría, Alexandra Jarro, Ixchel Parola-Contreras, Axel Escamilla-García, Irineo Torres‐Pacheco, Juan Fernando García‐Trejo, Genaro M. Soto-Zarazúa, Ramón Gerardo Guevara-González · 2021 · Elsevier eBooks
68. Focused Library Generator: case of Mdmx inhibitors
    Zhonghua Xia, Pavel Karpov, Grzegorz M. Popowicz, Igor V. Tetko · 2019 · Journal of Computer-Aided Molecular Design
69. On application of deep learning to simplified quantum-classical dynamics in electronically excited states
    Evgeny Posenitskiy, Fernand Spiegelman, Didier Lemoine · 2021 · Machine Learning Science and Technology
70. Progress of Artificial Intelligence in Drug Synthesis and Prospect of Its Application in Nitrification of Energetic Materials
    Bojun Tan, Jing Zhang, Chuan Xiao, Yingzhe Liu, Xiong Yang, Wei Wang, Yanan Li, Ning Liu · 2023 · Molecules
71. Predictive design of multimonomeric polyelectrolytes enables lung-specific gene delivery
    Jeffrey Ting, John D. Fisher, Tyler Conyers, Suteja Patil, Catherine G. Robohn, Teresa Tamayo-Mendoza, Felipe Oviedo, Shashi K. Murthy · 2024 · Polymer Chemistry
72. Generating New Coordination Compounds via Multireference Simulations, Genetic Algorithms, and Machine Learning: The Case of Co(II) and Dy(III) Molecular Magnets
    Lion Frangoulis, Zahra Khatibi, Lorenzo A. Mariano, Alessandro Lunghi · 2025 · JACS Au
73. Chemical Space Exploration with Artificial “Mindless” Molecules
    Thomas Gasevic, Marcel Müller, Jonathan Schöps, Stephanie Lanius, Jan Hermann, Stefan Grimme, Andreas Hansen · 2025 · Journal of Chemical Information and Modeling
74. Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations
    Yair Schiff, Vijil Chenthamarakshan, Samuel C. Hoffman, Karthikeyan Natesan Ramamurthy, Payel Das · 2022 · IEEE International Conference on Acoustics Speech and Signal Processing
75. The machine-learned radii of atoms
    Tymofii Yu. Nikolaienko, Л. А. Булавін · 2021 · Computational and Theoretical Chemistry
76. DNA‐Encoded Libraries: Towards Harnessing their Full Power with Darwinian Evolution
    Millicent Dockerill, Nicolas Winssinger · 2022 · Angewandte Chemie
77. Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors
    Dong Wang, Zhenxing Wu, Chao Shen, Lingjie Bao, Hao Luo, Zhe Wang, Hucheng Yao, Kong De, Cheng Luo, Tingjun Hou · 2022 · Briefings in Bioinformatics
78. 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
79. Towards Foundation Models for Materials Science: The Open MatSci ML Toolkit
    Kin Long Kelvin Lee, Carmelo Gonzales, Matthew P. Spellings, Mikhail Galkin, Santiago Miret, Nalini Kumar · 2023 · International Conference for High Performance Computing, Networking, Storage and Analysis (SC)
80. The AI for Scientific Discovery Network+
    Samantha Kanza, Colin Bird, Mahesan Niranjan, Will McNeill, Jeremy Graham Frey · 2021 · Patterns
81. 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
82. Stereoselective two-carbon ring expansion of allylic amines via electronic control of palladium-promoted equilibria
    Charles P. Mikan, Aidan Matthews, Daniel Harris, Charlotte McIvor, Paul Gordon Waddell, Mark T. Sims, Jonathan P. Knowles · 2023 · Chemical Science
83. Study of the Chemical Space of Selected Bacteriostatic Sulfonamides from an Information Theory Point of View
    Sheila López‐Rosa, Moyocoyani Molina‐Espíritu, Rodolfo O. Esquivel, Catalina Soriano‐Correa, J. S. Dehesa · 2016 · ChemPhysChem
84. The Future of Microbial Drug Resistance
    Ivo Gomperts Boneca · 2021 · Microbial Drug Resistance
85. Neuromorphic principles for machine olfaction
    Nik Dennler, Aaron C. True, van Schaik André, Michael Schmuker · 2025 · Neuromorphic Computing and Engineering
86. From Patterns to Pills: How Informatics Is Shaping Medicinal Chemistry
    Alexander Trachtenberg, Barak Akabayov · 2025 · Pharmaceutics
87. Pseudodata-based molecular structure generator to reveal unknown chemicals
    Nan-Yang Yu, Zhengchi Ma, Qi Shao, Laihui Li, Xuebing Wang, Bing-Cai Pan, Hong-Xia Yu, Si Wei · 2025 · Nature Machine Intelligence
88. Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules
    Masato Sumita, Shoichi Ishida, Kazuki Yoshizoe, Ryo Tamura, Kei Terayama, Koji Tsuda · 2026 · Chemical Reviews
89. Diastereoselective Synthesis of the Borylated d-Galactose Monosaccharide 3-Boronic-3-Deoxy-d-Galactose and Biological Evaluation in Glycosidase Inhibition and in Cancer for Boron Neutron Capture Therapy (BNCT)
    Michela Iezzi Simone · 2023 · Molecules
90. Reverse Designing the Wavelength-Specific Thermally Activation Delayed Fluorescent Molecules Using a Genetic Algorithm Coupled with Cheap QM Methods
    Xubin Wang, Shiqi Wang, Jingwen Wang, Shiwei Yin · 2023 · The Journal of Physical Chemistry A
91. De novo molecule design towards biased properties via a deep generative framework and iterative transfer learning
    Kianoosh Sattari, Dawei Li, Bhupalee Kalita, Yunchao Xie, Fatemeh Barmaleki Lighvan, Olexandr Isayev, Jian Lin · 2024 · Digital Discovery
92. 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 · Machine Learning Science and Technology
93. Molecular design of hydroxamic acid-based derivatives as urease inhibitors of Helicobacter pylori
    Na Wang, Xiaoyan Wu, Jianhuai Liang, Bo Liu, Bingfeng Wang · 2024 · Molecular Diversity
94. QSAR-based prediction of acute inhalation toxicity and SHAP interpretability analysis of fluorocarbon environmental-friendly insulating gases
    Fanchao Ye, Feng Xiao, Ao Zhan, Yitian Chu, Shuangshuang Tian, Xiaoxing Zhang · 2025 · Environmental Research
95. A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules
    William Bains, Janusz Jurand Petkowski, Zhuchang Zhan, Sara Seager · 2022 · Data
96. A Photoaffinity‐Based Fragment‐Screening Platform for Efficient Identification of Protein Ligands
    Emma K. Grant, David J. Fallon, Michael M. Hann, Ken G. M. Fantom, Chad J. Quinn, Francesca Zappacosta, Roland S. Annan, Chun‐wa Chung, Paul Bamborough, David P. Dixon et al. · 2020 · Angewandte Chemie
97. Rigid Scaffolds Are Promising for Designing Macrocyclic Kinase Inhibitors
    Zheng Zhao, Philip E. Bourne · 2023 · ACS Pharmacology & Translational Science
98. Big Data in Structure-Property Studies—From Definitions to Models
    Jarosław Polański · 2017 · Challenges and advances in computational chemistry and physics
99. Chemical syntheses of the cochliomycins and certain related resorcylic acid lactones
    Martin G. Banwell, Xiang Ma, Benoît Bolte, Yiwen Zhang, Michael Dlugosch · 2017 · Tetrahedron Letters
100. A novel method for inference of chemical compounds with prescribed topological substructures based on integer programming
     Tatsuya Akutsu, Hiroshi Nagamochi · 2020 · arXiv (Cornell University)