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1. MOSAEC-DB: a comprehensive database of experimental metal–organic frameworks with verified chemical accuracy suitable for molecular simulations
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2. Incorporation of Ligand Charge and Metal Oxidation State Considerations into the Computational Solvent Removal and Activation of Experimental Crystal Structures Preceding Molecular Simulation
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3. The freedom space – a new set of commercially available molecules for hit discovery
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4. Development of a Potent and Selective G2A (GPR132) Agonist
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5. Structure-based discovery of CFTR potentiators and inhibitors
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6. AlphaFold2 structures guide prospective ligand discovery
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7. Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography
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8. Docking for EP4R antagonists active against inflammatory pain
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9. The challenge of balancing model sensitivity and robustness in predicting yields: a benchmarking study of amide coupling reactions
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10. AI-Powered Virtual Screening of Large Compound Libraries Leads to the Discovery of Novel Inhibitors of Sirtuin-1
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11. Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
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12. Direct mapping of ligandable tyrosines and lysines in cells with chiral sulfonyl fluoride probes
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13. Computer-Aided Design Of Muscarinic Acetylcholine Receptor M3 Inhibitors: Promising Compounds Among Trifluoromethyl Containing Hexahydropyrimidinones/Thiones
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14. Discovery, Synthesis, and In Vitro Characterization of 2,3 Derivatives of 4,5,6,7-Tetrahydro-Benzothiophene as Potent Modulators of Retinoic Acid Receptor-Related Orphan Receptor γt
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15. ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery
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16. Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2
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17. Challenges for chemistry in Ukraine after the war: Ukrainian science requires rebuilding and support
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18. C−C Coupling through Nitrogen Deletion: Application to Library Synthesis
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19. Advancing molecular graphs with descriptors for the prediction of chemical reaction yields
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20. Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds
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21. Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces
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22. Structure-based discovery of nonopioid analgesics acting through the α2A-adrenergic receptor
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23. The Ukrainian Factor in Early-Stage Drug Discovery in the Context of Russian Invasion: The Case of Enamine Ltd
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24. In Vitro and In Silico Evaluation of Cholinesterase Inhibition by Alkaloids Obtained from Branches of Abuta panurensis Eichler
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25. Creation of targeted compound libraries based on 3D shape recognition
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26. Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
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27. A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry
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28. Synthon-based ligand discovery in virtual libraries of over 11 billion compounds
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29. Structures of the σ2 receptor enable docking for bioactive ligand discovery
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30. SynthI: A New Open-Source Tool for Synthon-Based Library Design
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31. Scalable Approach to Fluorinated Heterocycles with Sulfur Tetrafluoride (SF4)
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32. One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles
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33. Synthesis of α-substituted 2-(1H-1,2,4-triazol-3-yl)acetates and 5-amino-2,4-dihydro-3H-pyrazol-3-ones via the Pinner strategy
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34. A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
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35. Generating Multibillion Chemical Space of Readily Accessible Screening Compounds
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36. SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules
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37. ZINC20—A Free Ultralarge-Scale Chemical Database for Ligand Discovery
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39. Synthesis, biological evaluation, and modeling studies of 1,3-disubstituted cyclobutane-containing analogs of combretastatin A4
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40. Multigram Synthesis of Advanced 6,6-Difluorospiro[3.3]heptane-Derived Building Blocks
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41. Synthesis of Spirocyclic β‐ and γ‐Sultams by One‐Pot Reductive Cyclization of Cyanoalkylsulfonyl Fluorides
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42. An open-source drug discovery platform enables ultra-large virtual screens
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43. Virtual discovery of melatonin receptor ligands to modulate circadian rhythms
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44. Sulfonimidamides and Imidosulfuric Diamides: Compounds from an Underexplored Part of Biologically Relevant Chemical Space
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45. (Het)aryl Difluoromethyl-Substituted β-Alkoxyenones: Synthesis and Heterocyclizations
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46. Regioselective Synthesis of Functionalized 3- or 5-Fluoroalkyl Isoxazoles and Pyrazoles from Fluoroalkyl Ynones and Binucleophiles
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47. Synthesis of 5-(Fluoroalkyl)isoxazole Building Blocks by Regioselective Reactions of Functionalized Halogenoximes
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48. SAR by Space: Enriching Hit Sets from the Chemical Space
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49. One-Pot Parallel Synthesis of 5-(Dialkylamino)tetrazoles
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50. Pros and cons of virtual screening based on public ‘Big Data’: In silico mining for new bromodomain inhibitors
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51. Ultra-large library docking for discovering new chemotypes
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52. Evolution of commercially available compounds for HTS
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53. (Chlorosulfonyl)benzenesulfonyl Fluorides—Versatile Building Blocks for Combinatorial Chemistry: Design, Synthesis and Evaluation of a Covalent Inhibitor Library
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54. Facile One-Pot Parallel Synthesis of 3-Amino-1,2,4-triazoles
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55. Saturated Heterocyclic Aminosulfonyl Fluorides: New Scaffolds for Protecting-Group-Free Synthesis of Sulfonamides
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1. An algorithmic framework for synthetic cost-aware decision making in molecular design
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2. Enhanced Calculation of Property Distributions in Chemical Fragment Spaces
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3. Navigating large chemical spaces in early-phase drug discovery
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4. Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses
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5. Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration
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6. Identification of a BAZ2A Bromodomain Hit Compound by Fragment Joining
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7. Degradation Characteristics of a Novel PAF Receptor Antagonist, SY0916, in Aqueous Solution
