The Chemical Space Project
Reymond, Jean-Louis·2015·Accounts of Chemical Research
Cited by (715)
Items 401–500 of 715
- MatterGPT: A Generative Transformer for Multi-Property Inverse Design of Solid-State MaterialsLei Wang, Yan Chen, Xueru Wang, Xiaobin Deng, Yilun Liu, Xi Chen, Jun Zhang, Yunwei Zhang, Hang Xiao · 2025 · Research Square
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- Freedom Space 3.0: ML-Assisted Selection of Synthetically Accessible Small MoleculesAnna Kapeliukha, Serhii Hlotov, Mykola Protopopov, Igor Dziuba, Maryna Vasylchuk, Dmitriy M. Panov, Olga O. Tarkhanova, Yurii S. Moroz · 2025 · Journal of Chemical Information and Modeling
- Harnessing gem-Diboron Radicals: A Ni-Catalyzed Reductive Coupling Platform for Diverse sp3-Rich Molecular ArchitecturesZhenqi Wang, Yanjie Yang, Xing-Bang Liu, Siyu Wan, Pin Gao, Yuan Huang · 2025 · Organic Letters
- VNFlow: integration of variational autoencoders and normalizing flows for novel molecular designJiří Hostaš, Mohammad Sajjad Ghaemi, Hang Hu, Junan Lin, Anguang Hu, Hsu Kiang Ooi · 2025 · Journal of Cheminformatics
- Count your bits: fingerprint benchmarking to assess broad chemical space representationFlorian Huber, Julian Pollmann · 2026 · Journal of Cheminformatics
- Identification of triazolyl KAT6 inhibitors via a templated fragment approachChun Chen, Sarah B. Pawley, Joy M. Cote, Jack Carter, Min Wang, Chaoyi Xu, Andrew W. Buesking · 2024 · Bioorganic & Medicinal Chemistry Letters
- Machine-learning-enhanced symbolic regression for methane storage prediction in covalent organic frameworksAlauddin Ahmed · 2024 · Physical Review Materials
- eEtherification: An Electrochemical Strategy toward the Synthesis of Sterically Hindered Dialkyl Ethers from Activated AlcoholsCyrille Kiaku, Simon Kaltenberger, Daniel Raydan, Valerio Morlacci, Bini Claringbold, Iain C. A. Goodall, Laura Palombi, Darren L. Poole, Kevin Lam · 2024 · Organic Letters
- Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy BarriersWanlei Wei, Candide Champion, Stephen J. Barigye, Zhaomin Liu, Paul Labute, Nicolas Moitessier · 2020 · Journal of Chemical Information and Modeling
- Biomolecular recognition of antagonists by α7 nicotinic acetylcholine receptor: Antagonistic mechanism and structure–activity relationships studiesWei Peng, Fei Ding · 2015 · European Journal of Pharmaceutical Sciences
- Method for Systematic Analogue Search Using the Mega SAR Matrix DatabaseAtsushi Yoshimori, Yuichi Horita, Toru Tanoue, Jürgen Bajorath · 2019 · Journal of Chemical Information and Modeling
- One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazolesDmytro S. Radchenko, Vasyl Naumchyk, Igor Dziuba, Andrii A. Kyrylchuk, K.E. Gubina, Yurii S. Moroz, Oleksandr O. Grygorenko · 2021 · Molecular Diversity
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- The maximum occupancy condition for the localized property-optimized orbitalsTymofii Yu. Nikolaienko · 2019 · Physical Chemistry Chemical Physics
- Orion®A Cloud‐Native Molecular Design PlatformJesper Sørensen, Caitlin C. Bannan, Gaetano Calabrò, Varsha Jain, Grigory Ovanesyan, Addison Smith, She Zhang, Christopher I. Bayly, Tom Darden, Matthew T. Geballe et al. · 2024 · Wiley eBooks
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- Structural Complexity Growth as a Fundamental Law of Nature. Multilevel Increase in Complexity, Frozen Accidents, and Transitory Forms in MacroevolutionAndrei P. Kozlov · 2024 · Paleontological Journal
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- On drug discovery against infectious diseases and academic medicinal chemistry contributionsYves Louis Janin · 2022 · Beilstein Journal of Organic Chemistry
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- Hydroxylamin‐abgeleitetes Reagenz als duales Oxidationsmittel und Aminogruppendonor für die eisenkatalysierte Herstellung von ungeschützten Sulfinamiden aus ThiolenSayanti Chatterjee, Szabolcs Makai, Bill Morandi · 2020 · Angewandte Chemie
- FSees: Customized Enumeration of Chemical Subspaces with Limited Main Memory ConsumptionFlorian Lauck, Matthias Rarey · 2016 · Journal of Chemical Information and Modeling
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- Proposal of the Annotation of Phosphorylated Amino Acids and Peptides Using Biological and Chemical CodesPiotr Mińkiewicz, Małgorzata Darewicz, Anna Iwaniak, Marta Turło · 2021 · Molecules
- A Novel Method for Inferring Chemical Compounds With Prescribed Topological Substructures Based on Integer ProgrammingJianshen Zhu, Naveed Ahmed Azam, Fan Zhang, Aleksandar Shurbevski, Kazuya Haraguchi, Liang Zhao, Hiroshi Nagamochi, Tatsuya Akutsu · 2021 · IEEE Transactions on Computational Biology and Bioinformatics
- Diastereoselective access to substituted 4-aminopiperidines via a pyridine reduction approachRebecca A. Murphy, Anthony Chen, Sajiv K. Nair, Gary M. Gallego, Neal W. Sach, Graham S. T. Smith · 2016 · Tetrahedron Letters
- Individual and collective human intelligence in drug design: evaluating the search strategyGiovanni Cincilla, Simone Masoni, Jascha Blobel · 2021 · Journal of Cheminformatics
- Fragment‐Based Ligand DiscoveryBen J. Davis, Roderick E. Hubbard · 2020 · Wiley eBooks
- ChemProp multi-task models for predicting ADME properties in the Polaris challengeKenneth Goossens, Giovanni A. Tricarico, Johan Hofmans, Marie-Pierre Dréanic, Stéphane De Cesco, Eelke Bart Lenselink · 2025 · ChemRxiv
- SynTwins: a retrosynthesis-guided framework for synthesizable molecular analog generationShuan Chen, Gunwook Nam, Alán Aspuru‐Guzik, Yousung Jung · 2025 · Chemical Science
- Weighting Low-Intensity MS/MS Ions and m/z Frequency for Spectral Library AnnotationChloe Engler Hart, Tobias Kind, Pieter C. Dorrestein, David Healey, Daniel Domingo‐Fernándéz · 2024 · Journal of the American Society for Mass Spectrometry
- Triply Selective & Sequential Diversification at C sp 3 : Expansion of Alkyl Germane Reactivity for C−C & C−Heteroatom Bond FormationEric Ahrweiler, Markus D. Schoetz, Gurdeep Singh, Quentin P. Bindschaedler, Alba Sorroche, Franziska Schoenebeck · 2024 · Angewandte Chemie
- Synthesis of Complex Tetracyclic Fused Scaffolds Enabled by (3 + 2) CycloadditionVincent Porte, Branca C. van Veen, Haoqi Zhang, Paolo Piacentini, Sergio Armentia Matheu, Sophie Woolford, Kevin Rafael Sokol, Saad Shaaban, Harald Weinstabl, Nuno Maulide · 2024 · Organic Letters
- To homeostasis and beyond! Recent advances in the medicinal chemistry of heterobifunctional derivativesDiana Castagna, Benoit Gourdet, Roland Hjerpe, Philip MacFaul, Andrew Novak, Guillaume Révol, Étienne Rochette, Allan Michael Jordan · 2024 · Progress in medicinal chemistry
- Organic Chemistry and Synthesis Rely More and More upon CatalystsPierre Vogel, Kendall N. Houk · 2022 · Catalysts
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- Data-Driven Systems Level Approaches for Drug Repurposing: Combating Drug Resistance in Priority PathogensAnurag Passi, Bani Jolly, Tina Sharma, Ashma Pandya, Anshu Bhardwaj · 2019 · Elsevier eBooks
- Application of Symmetry Functions to Large Chemical Spaces Using a Convolutional Neural NetworkBalaranjan Selvaratnam, Ranjit T. Koodali, Pere Miró · 2020 · Journal of Chemical Information and Modeling
- The Power of High-Throughput Experimentation: Case Studies from Drug Discovery, Drug Development, and Catalyst Discovery (Volume 2)Marion H. Emmert1, Matthieu Jouffroy, David C. Leitch3 · 2022 · ACS symposium series
- Staying Ahead of the Game: How SARS-CoV-2 has Accelerated the Application of Machine Learning in Pandemic ManagementAlexander H. Williams, Chang‐Guo Zhan · 2023 · BioDrugs
- TwoFold: Highly accurate structure and affinity prediction for protein-ligand complexes from sequencesDarren Jason Hsu, Hao Lu, Aditya Kashi, Michael A. Matheson, John P. Gounley, Feiyi Wang, Wayne D. Joubert, Jens Gläser · 2023 · The International Journal of High Performance Computing Applications
- Acceleration of Inverse Molecular Design by Using Predictive TechniquesJos L. Teunissen, Frank De Proft, Freija De Vleeschouwer · 2019 · Journal of Chemical Information and Modeling
- Exploring chemical space with alchemical derivativesRobert Balawender, Paul Geerlings · 2023 · Elsevier eBooks
- Quo vadis G protein-coupled receptor ligands? A tool for analysis of the emergence of new groups of compounds over timeDamian Leśniak, Stanisław Jastrzȩbski, Sabina Podlewska, Wojciech Marian Czarnecki, Andrzej Jacek Bojarski · 2016 · Bioorganic & Medicinal Chemistry Letters
- Accelerated Discovery of Optoelectronic MaterialsAndrew K. Johnston, Edward Hartley Sargent · 2021 · ACS Photonics
- Machine Learning-Guided Equations for Super-Fast Prediction of Methane Storage Capacities of COFsAlauddin Ahmed · 2020 · ChemRxiv
- Reply to Comment on ‘Physics-based representations for machine learning properties of chemical reactions’Puck van Gerwen, Matthew D. Wodrich, Rubén Laplaza, Clémence Corminbœuf · 2023 · Machine Learning Science and Technology
- Predicting novel targets with Bayesian machine learning by integrating multiple biological signaturesWei, Xiao, Zhu, Tingfei, Yip, Hiu Fung, Fu, Xiangzheng, Jiang, Dejun, Deng, Youchao, Lu, Aiping, Cao, Dongsheng · 2024 · Chemical Science
- Generative Screening of Multi‐Resonance Molecules for Narrowband Pure Violet OLEDsZijian Chen, Wenyan Zhao, Xiaofeng Gong, Shenglin Zong, Jiuyan Li, Pengzhong Chen, Wen Ce Sun, Jianjun Du, Jiangli Fan, Xiaojun Peng · 2025 · Advanced Functional Materials
- A Hardware-Feasible Quantum Machine Learning Framework for Structure-Based Virtual ScreeningPei‐Kun Yang · 2026 · Journal of Chemical Theory and Computation
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- MAYA (Multiple ActivitY Analyzer): An Open Access Tool to Explore Structure‐Multiple Activity Relationships in the Chemical UniverseJ. Israel Espinoza‐Castañeda, José L. Medina‐Franco · 2025 · Molecular Informatics
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- Faster Algorithms for Isomer Network GenerationDheivya Thiagarajan, Dinesh P. Mehta · 2016 · Journal of Chemical Information and Modeling
- High-Throughput Experimentation for Medicinal Chemistry: State of the Art, Challenges, and OpportunitiesDipannita Kalyani, Mycah R. Uehling, Michael Wleklinski · 2022 · ACS symposium series
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- Going Small: Using Biophysical Screening to Implement Fragment Based Drug DiscoveryJohn J. Bowling, William R. Shadrick, Elizabeth C. Griffith, Richard E. Lee Jr. · 2016 · InTech eBooks
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