The Chemical Space Project

Cited by (715)

Items 601–700 of 715

1. Transmol: Repurposing Language Model for Molecular Generation
   Rustam Zhumagambetov, Vsevolod A. Peshkov, Siamac Fazli · 2021 · ChemRxiv
2. Mapping the Molecular Tree of Life using Assembly Spaces
   Yu Liu, Cole Mathis, stuart Marshall, Leroy Cronin · 2020 · ChemRxiv
3. Faculty Opinions recommendation of Fragment hits: what do they look like and how do they bind?
   John A. Lowe III · 2019 · Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature
4. 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 · Research Square
5. Graph-based Automated Macro-Molecule Assembly
   Florian Spenke, Bernd Hartke · 2022 · Journal of Chemical Information and Modeling
6. 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 · Research Square
7. Editors’ Biographies
   2022 · ACS symposium series
8. Evolving Progress in Ester Activation Driven by High Throughput Experimentation
   Victoria Dimakos, Stephen G. Newman · 2022 · ACS symposium series
9. Subject Index
   2022 · ACS symposium series
10. Title, Copyright, Foreword
    2022 · ACS symposium series
11. Preface
    Marion H. Emmert, Matthieu Jouffroy, David C. Leitch · 2022 · ACS symposium series
12. Mapping interaction between big spaces; active space from protein structure and available chemical space
    Pawan Kumar, Taushif Khan, Indira Ghosh · 2023 · Elsevier eBooks
13. Drug discovery: Standing on the shoulders of giants
    Susan M. Miller, Walter H. Moos, Barbara H. Munk, Stephen A. Munk, Charles P. Hart, David C. Spellmeyer · 2023 · Elsevier eBooks
14. Tree-Invent: A novel molecular generative model constrained with topological tree
    Mingyuan Xu, Hongming Chen · 2023 · ChemRxiv
15. The Application of Novel Functional Materials to Machine Learning
    Humaira Rashid Khan, Fahd Sikandar Khan, Javeed Akhtar · 2023 · Springer eBooks
16. Tree-Invent: A novel molecular generative model constrained with topological tree
    Mingyuan Xu, Hongming Chen · 2023 · Research Square
17. ASHA:A Chemical Sapce Navigator app for Dual–Target-Directed-Inhibitor design
    Akhil Kumar · 2023 · ChemRxiv
18. Molecular modelling and machine learning for the investigation of 2-oxazolidinone ribosomal antibacterials
    McKenna E. Buckley · 2023 · Queensland University of Technology
19. QSPR in molecular spaces: ordering data, {de- & re-} constructing molecular similarity matrices, building their isometric vectors defining statistical-like momenta of molecular polyhedra, and analyzing the structure of a quantum QSPR operator
    Ramon Carbó‐Dorca · 2023 · Journal of Mathematical Chemistry
20. Fragment-based Ligand Discovery (FBLD)
    Roderick E. Hubbard · 2023 · Royal Society of Chemistry eBooks
21. 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
22. Introduction
    Tomohiro Ito · 2024 · Springer theses
23. AC-ModNet: Molecular Reverse Design Network Based on Attribute Classification
    Wei Wei, Jun Fang, Ning Yang, Qi Li, Lin Hu, Lanbo Zhao, Jie Han · 2024 · International Journal of Molecular Sciences
24. Single-Molecule Mixture: A Concept in Polymer Science
    Yu Tang · 2024 · International Journal of Molecular Sciences
25. Analytical Reference Key for Chemical Identifier (ARKey)
    Yuki ARAI, Yuki ONO, Y. Terunuma · 2024 · Journal of Computer Chemistry Japan
26. Multi-Objective Evolution for Chemical Product Design
    Geoff Nitschke, Bilal Aslan, Flávio Soares Corrêa da Silva · 2024 · Genetic and Evolutionary Computation Conference Companion (GECCO Companion)
27. Drug Discovery and Development Explained: Introductory Notes for the General Public
    2024 · Frontiers research topics
28. Synthesis and Reactivity of 1,4‐Ethano‐1,5‐Naphthyridine Derivatives Using Microwave Activation or Flow Chemistry
    Mazarine Laurent, Rodolphe Vatinel, Stéphane Bostyn, Sylvain Routier, Frédéric Buron · 2025 · European Journal of Organic Chemistry
29. Enhancing Drug Discovery via Physics-Guided Deep Generative Models
    Dikshant Sagar, Ari Jasko, Negin Forouzesh · 2025 · Communications in computer and information science
30. A Method to Define a Domain in Chemical Space Where Only Stable Molecular Structures Exist
    Soma Kosakai, Hiromasa Kaneko · 2025 · SSRN Electronic Journal
31. Computational Approaches to Guide the Synthesis of Lead-Free Perovskite Photocatalysts
    Amir Mahboud, Haoxin Mai, Tu C. Le, Rachel A. Caruso · 2025 · Comprehensive series in photochemistry and photobiology/Comprehensive series in photochemical & photobiological sciences
32. Defining the enzymes of xenobiotic metabolism – a forlorn hope?
    S. C. Mitchell, Rosemary H. Waring · 2025 · Xenobiotica
33. Privileged Chiral Photocatalysts
    Emanuel Studer, Smita Mandal, Timo Stünkel, Ryan Gilmour · 2025 · Angewandte Chemie
34. Expanding the Synthetic Playbook with a Biochemical Twist: The 58th Bürgenstock Conference
    Manuel Nappi, Giulio Ragazzon · 2025 · Angewandte Chemie International Edition
35. Expanding the Synthetic Playbook with a Biochemical Twist: The 58th Bürgenstock Conference
    Manuel Nappi, Giulio Ragazzon · 2025 · Angewandte Chemie
36. Les « petites » molécules organiques de synthèse : une réserve d’innovation thérapeutique inépuisable, accessible et aisément déployable
    Benoit P. Deprez · 2025 · Actualité Chimique
37. AMODO-EO: A Practical Framework for Adaptive Objective Discovery in Multi-Objective Drug Optimization
    Nihal Shetty, B Karthik Udupa, Ashil A. Shetty · 2025 · bioRxiv (Cold Spring Harbor Laboratory)
38. ScAPE: A lightweight multitask learning baseline method to predict transcriptomic responses to perturbations
    Sergio Romero-Tapiador, Pablo Rodríguez-Mier, Martín Garrido‐Rodríguez, Rubén Tolosana, Aythami Morales, Julio Sáez-Rodríguez · 2025 · bioRxiv (Cold Spring Harbor Laboratory)
39. SE-MCTS: a similarity-based multi-step retrosynthesis route planning model
    Cancan Ji, Xiangsheng Huang, Jia Ao, Wei Dai · 2025 · Chemical Papers
40. Estrategia computacional para la identificación de compuestos multitarget: aplicaciones en la enfermedad de Alzheimer.
    Paulina Valenzuela-Hormazábal · 2025
41. Computer-Aided Design of Small Molecules Targeting TNF-α for the Treatment of Crohn's Disease
    Wentao He · 2025 · Theoretical and Natural Science
42. Physics-Guided Active Learning for New Ligand Discovery
    Nikhil Dhiman, Dikshant Sagar, Negin Forouzesh · 2025 · ACM International Conference on Bioinformatics, Computational Biology, and Health Informatics (ACM-BCB)
43. Organic synthesis: basic concepts, definitions, classification of synthetic steps, and retrosynthetic analysis
    Claudio Trombini · 2025 · Elsevier eBooks
44. A Theoretical Exploration of Single-Molecule Mixture Through Combinatorial Method
    Yu Tang · 2021 · SSRN Electronic Journal
45. Additional file 1 of Individual and collective human intelligence in drug design: evaluating the search strategy
    Giovanni Cincilla, Simone Masoni, Jascha Blobel · 2021 · Figshare
46. Unlocking drug discovery potential: Harnessing BELKA for predictive modeling of small molecule binding affinities
    Utsav Singhal, Nandani Daga, Srishti · 2025 · AIP conference proceedings
47. scCAVAE: Modeling Synergistic Interactions in Perturbation Responses via Attention and Hierarchical Supervised Contrastive Learning
    Xin Li, Buchao Zhan, Jiangbo Zhang, Shankai Yan · 2025 · IEEE International Conference on Bioinformatics and Biomedicine (BIBM)
48. A Polarity-Mismatched Photocatalytic Cross-Coupling Enables Diversity-Oriented Synthesis of aza-Heterocycles
    Joanna Urbańczyk, Aidan P. McKay, David B. Cordes, Tomáš Lébl, Miles H. Aukland, Allan J. B. Watson · 2026 · Organic Letters
49. Exploration of Antiplasmodium Chemical Space Identifies New Inhibitors of β ‐Hematin Formation from Areas of Enrichment
    Jessica L. Thibaud, Dirkie C. Myburgh, Rebecca D. Sandlin, Kim Y. Fong, Larnelle F. Garnie, Kathryn J. Wicht, David Kuter, David Wilson Wright, Timothy J. Egan, Katherine A. de Villiers · 2026 · ChemMedChem
50. Bridging MS2 Spectra and Chemical Space: Advances in Spectral Similarity, Molecular Retrieval, and De Novo Structure Discovery
    Julian Pollmann, Roman Bushuiev, Anton Bushuiev, Tomáš Pluskal, Florian Huber · 2026 · ChemRxiv
51. Choreographing molecular design with TANGO
    Tiago Rodrigues · 2026 · Nature Computational Science
52. A method to define a domain in chemical space where only stable molecular structures exist
    Soma Kosakai, Hiromasa Kaneko · 2026 · Results in Chemistry
53. New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction
    Shilva Kayastha · 2017 · theses.fr (ABES)
54. Caractérisation et études précliniques d'un nouvel inhibiteur naturel de MCL-1
    Florian Daressy · 2020 · theses.fr (ABES)
55. Development of force field methods
    Anastasia Croitoru · 2022
56. Computational fragment-based design of chemically modified oligonucleotides for selective protein inhibition : BACE1 as a case study
    Roy González‐Alemán · 2023
57. ASCENT: an active transfer learning paradigm for efficient drug-target interaction prediction
    Huiyan Xu, Xintao Wang, Yixin Zhang, Peng Zan, Song He, Xiaochen Bo · 2026 · Science China Life Sciences
58. Distribution-preserved sampling (DPS) for smarter machine learning assisted ultra-large-scale virtual screening
    Alexander Trachtenberg, Alexander Spelkov, Barak Akabayov · 2026 · RSC Advances
59. Integrating fingerprint prediction and physicochemical property filtering to annotate unknown metabolites from high-resolution MS/MS spectra
    Ahmad Mani‐Varnosfaderani, Sree Vamsee Chintapalli, Hailemariam Abrha Assress, Renny Shang-Lun Lan, Elisabet Børsheim, Brian D. Piccolo, Colin D. Kay · 2026 · Microchemical Journal
60. Building a Physically Interpretable Compressed Chemical Space via Grid-Based Optimization
    Seungmin Yoon, Alex Dickson · 2026 · Journal of Chemical Information and Modeling
61. How far can you go? Extrapolating values of catalytic activity from known protein landscapes in natural and directed evolution
    Douglas Bruce Kell, Ivayla Roberts · 2026 · Chemical Society Reviews
62. Machine Learning Models with a Reject Option to Minimize Prediction Error: Application to Optical Properties of Dye Molecules
    James Wellnitz, Travis Maxfield, Matthew Hart, Marielle K. Rath, Kathryn E. Kirchoff, Konstantin Popov, Alexander Tropsha · 2026 · Research Square
63. Codesign of programmable materials across length scales and disciplines
    Carlos M. Portela, Daryl W. Yee, Eva Blasco, Keith A. Brown, Emily C. Davidson, Siddhant Kumar · 2026 · MRS Bulletin
64. Chemical space visualization at scale: a survey of end-to-end pipelines and dataset-size archetypes
    Maha M. AlShammari, Moayad Alnammi, Moataz Ahmed · 2026 · Journal of Cheminformatics
65. Inverse-IMPRESSION: A Graph-based Platform for Molecular Structure Elucidation from Experimental NMR Spectroscopic Properties
    Zheqi Jin, Grace Armitage, Richard Cox, Ben Honoré, Mohammad Golbabaee, Craig Philip Butts · 2026 · Zenodo (CERN European Organization for Nuclear Research)
66. AI-Driven Molecular Innovation: An Integrated Framework for Rapid Drug Discovery and Personalized Therapy Development
    Amit Gadekar, Aditya Pai H, Tareek M. Pattewar, Anandrao G. Deshmukh, Ajit S. Mali, Saba Anjum Jahangir Patel · 2026 · International Conference on Recent Trends in Computer Science and Technology (ICRTCST)
67. Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarity
    Brian Medel-Lacruz, William J. Zamora, Enric Herrero, Glen E. Kellogg, Jana Selent, Javier Vázquez, F. Javier Luque · 2026 · npj Drug Discovery.
68. Small molecules and their importance as therapeutic options in daily practice
    Raffi Tachdjian · 2026 · Annals of Allergy Asthma & Immunology
69. State-Space Compression Enables Desktop-Scale Hit Discovery for Intrinsically Disordered α-Synuclein
    Dae Hoon Kim, Gerelt-Od Khenmedekh, Park Jihyeon, Sangjune Kim · 2026 · Research Square
70. Exploring chemical space based on Transformation to design broad-spectrum 3CLpro inhibitors against coronavirus
    Zhihao Gu, Zhenkai Qi, Zhenfei Chen, Jiao Li, Shufen Song, L T Liu, Jinlin Wang, Wenqi Zheng, Xiong Xie, Hong Liu et al. · 2026 · European Journal of Medicinal Chemistry
71. Mapping connections and pathways
    Krishna Rajan · 2026 · Elsevier eBooks
72. Artificial intelligence in predictive toxicology: A new paradigm for safety profiling of Unani drugs
    Asema Mahveen, Zikra Tahseen, Shaik Mohammed Hussain, Md Sanaul Moin · 2026 · Elsevier eBooks
73. State-Space Compression Enables Desktop-Scale Hit Discovery for Intrinsically Disordered α-Synuclein
    Dae Hoon Kim, Gerelt-Od Khenmedekh, I Y Park, Sangjune Kim · 2026 · bioRxiv (Cold Spring Harbor Laboratory)
74. Library Docking for Cannabinoid-2 Receptor Ligands
    Moira M. Rachman, Christos Iliopoulos‐Tsoutsouvas, Michael Dominic Sacco, Xinyu Xu, Cheng-Guo Wu, Emma Santos, Isabella Glenn, Lu Paris, Michelle K. Cahill, Suthakar Ganapathy et al. · 2026 · Journal of Medicinal Chemistry
75. The Convergence of Quantum Computing and AI: Accelerating Next-Generation Therapeutic Discovery
    Md Rahatul Ashakin · 2026 · Springer eBooks
76. Small Molecule Drug Discovery Enhanced by Quantum AI
    Mazharul Karim, Nuruzzaman Sojib, Md Zahirul Islam Khan, Don Roosan · 2026 · Springer eBooks
77. Machine Learning Approaches to Chemical Space Exploration
    Rafael Lopes Almeida, Tuomas Tikkanen, Valtair Severino dos Santos, Gabriel Corrêa Veríssimo, Daniela Quadros de Azevedo, Toni Sivula, Vinícius Gonçalves Maltarollo, Ina Pöhner · 2026 · Royal Society of Chemistry eBooks
78. Complete Computational Exploration of Eight-Carbon Hydrocarbon Chemical Space
    Stephen J. Harman, Kristaps Ermanis · 2026 · The Journal of Organic Chemistry
79. Chemical Language Model Applications in Medicinal Chemistry
    Gauri Mishra, Vaibhav A. Dixit · 2026 · Royal Society of Chemistry eBooks
80. Exploiting the mixed conduction of a doped conjugated polyelectrolyte on an electronic nose circuit board
    S. Kenne, Marie Delarue, Aymar Kingoum Taka, Antoine Baron, B. Hafsi, Sébastien Pecqueur · 2026 · Discover Electronics
81. Expansion of the Chemical Space in UiO-Type Metal–Organic Frameworks via the Ugi Four-Component Reaction for Tuned Pore Accessibility
    Erik Uribe Vega, Ma. Carmen García‐González, A Magallón de la Vega, Salvador López Morales, Joelis Rodríguez Hernández, Erick Hernández-Santiago, Eréndira García-Ríos, Luis D. Miranda, Braulio Rodríguez‐Molina · 2026 · Inorganic Chemistry
82. SurroDock: A Deep Learning Surrogate for Accelerated Pre-Docking Ligand Prioritization in Structure-Based Virtual Screening
    Jongkeun Choi · 2026 · International Journal of Molecular Sciences
83. ERP27 as a novel therapeutic target in Glioblastoma multiforme: Insights from a multi-faceted computational analysis
    Pratyasha Majumder Prapa, Abdullah Al Saba, Md Raiyan Hosen, Piyash Bhattacharjee, Bipro Kumar Majumder, Parag Palit, Mark Christian Guinto, Protup Kumer Sarker · 2026 · In Silico Research in Biomedicine
84. Machine Learning Meets Photocatalytic Water Splitting for Sustainable Hydrogen Production
    Heesung Yoon, Jin Hyuk Cho, Wee‐Jun Ong, Soo Young Kim · 2026 · ChemPhotoChem
85. Charting the small-molecule universe from mass spectra with neuro-symbolic AI
    Utku Umur Acikalin, Dieqiao Feng, Aaron Ferber, Gonçalo J. Gouveia, Tyler J. Schwertfeger, Di Chen, Delia Qu, Marissa A. Fontaine, Yingheng Wang, Richard A. Bernstein et al. · 2026 · bioRxiv (Cold Spring Harbor Laboratory)
86. A review of deep learning-based molecular generation
    Meiling Xu, Haoyuan Song, Yaguo Dong · 2026 · Neurocomputing
87. Accelerating Electrolyte Discovery Using Generative Models and Molecular Dynamics Simulations
    Varisara Deerattrakul, Salatan Duangdangchote, Adisak Boonchun, Pawin Iamprasertkun · 2026 · ACS Omega
88. Scalable Annulation Approach to Functionalized 1-Azabicycloalkanes
    Semen S. Bondarenko, Oksana V. Livitska, Anatolii M. Fedorchenko, Marina A. Bondarenko, Ihor Verenka, Anton I. Hanopolskyi, Dmitry A. Lega, Eugeniy N. Ostapchuk, Yulian M. Volovenko, Dmitriy M. Volochnyuk et al. · 2026 · The Journal of Organic Chemistry
89. DNA-encoded libraries through a machine learning lens: challenges and opportunities
    Malkeet Singh Bahia, Yifan Jiang, Arthur Gonse, Robert A. Batey, Michał Koziarski · 2026 · Digital Discovery
90. APPLICATION OF MACHINE LEARNING METHODS IN EARLY DRUG DEVELOPMENT
    A. S. Maksimov, Ж. М. Дергачёва · 2026 · Vestnik Farmacii
91. MSI: A Mahalanobis‐Based Molecular Similarity Index for High‐Dimensional Embeddings
    Roberto Bernal-Jaquez, Elliot Ridout‐Buhl, Emiliano Montoya, Leon Alday-Toledo, Felipe Aparicio · 2026 · Molecular Informatics
92. Machine Learning‐Aided Small‐Molecule Virtual Screening: Recent Advances and Future Perspectives
    Yifei Wang, Nupur Bansal, Shiyun Wa, Simone Sciabola, Ye Wang · 2026 · Wiley Interdisciplinary Reviews Computational Molecular Science
93. MolSelector: A Machine Learning Framework for Interpretable Subset Selection from Molecular Science Data Sets
    Caitlin Whitter, Aurora E. Clark, Alex Pothen, Rajiv Khanna · 2026 · Journal of Chemical Information and Modeling
94. Bridging MS2 Spectra and Chemical Space: Advances in Spectral Similarity, Molecular Retrieval, and De Novo Structure Discovery
    Julian Pollmann, Roman Bushuiev, Anton Bushuiev, Tomáš Pluskal, Florian Huber · 2026 · ChemRxiv
95. DESCRIPTOR-BASED CLUSTERING AND CHARACTERISATION OF A LARGE MACROCYCLIC COMPOUND LIBRARY
    Nur Ain Adawiah Roslan, Mohd Firdaus Abd Wahab, Nor Fadhillah Mohamed Azmin, Fazia Adyani Ahmad Fuad · 2026 · Chemical and Natural Resources Engineering Journal (Formally known as Biological and Natural Resources Engineering Journal)
96. AET5: A transcriptome-guided molecular generation framework with contrastive self-supervised learning
    Zhikang Yuan, Xin Zhang, Gaoming Lin, Quan Zou, Subhashisa Swain, Yijie Ding, Prayag Tiwari, Shuofeng Yuan, Xiaoyi Guo · 2026 · PLoS Computational Biology
97. Deep Learning Protocols for Predicting Drug Mechanism of Action and Drug–Target Interactions
    Yan Sun, Chengyou Liu, Zihao Jing, Yan Yi Li, Pingzhao Hu · 2026 · Methods in molecular biology
98. Machine learning strategies integrating knowledge transfer and a cascaded framework: Guiding the discovery of NIR-II organic cocrystals
    Shouzhen Li, Huayu Zheng, Lingjie Sun, Shuaishuai Ding, Xiaotao Zhang, Wenping Hu · 2026 · Chemical Engineering Journal
99. A Systematic Evaluation of Molecule Generation Models for De Novo Drug Design: From Benchmarks to Practical Insights
    Xinrui Xu, X. L. Wang, Dan Luo, Sisi Yuan, Xuan Lin · 2026 · Journal of Chemical Information and Modeling
100. Strategies and role of artificial intelligence to combat antimicrobial resistance: A comprehensive review
     Shaik Abdul Karimulla, Anjitha K, Sajini, Krishnapriya K R, Ahamed Vilangalil, Abdul Rahamanulla, Nikhat Farhana, Saleem Javid · 2026 · In Silico Research in Biomedicine