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Top Articles

#TitleJournalYearCitations
1Deep reinforcement learning for de novo drug designScience Advances2018740
2Universal fragment descriptors for predicting properties of inorganic crystalsNature Communications2017435
3MAIT cells are imprinted by the microbiota in early life and promote tissue repairScience2019342
4Synergistic and low adverse effect cancer immunotherapy by immunogenic chemotherapy and locally expressed PD-L1 trapNature Communications2018329
5Discovery of β-Arrestin–Biased Dopamine D 2 Ligands for Probing Signal Transduction Pathways Essential for Antipsychotic EfficacyProceedings of the National Academy of Sciences of the United States of America2011312
6Green Solvents in Carbohydrate Chemistry: From Raw Materials to Fine ChemicalsChemical Reviews2015296
7Antitumor Responses in the Absence of Toxicity in Solid Tumors by Targeting B7-H3 via Chimeric Antigen Receptor T CellsCancer Cell2019286
8Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin ReceptorCell2020270
9Trust, but Verify II: A Practical Guide to Chemogenomics Data CurationJournal of Chemical Information and Modeling2016228
10Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic FingerprintsChemistry of Materials2015209
11Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundSJournal of Chemical Information and Modeling2017188
12Homogeneous low-molecular-weight heparins with reversible anticoagulant activityNature Chemical Biology2014173
13Chemoenzymatic synthesis of heparan sulfate and heparinNatural Product Reports2014169
14Pred‐hERG: A Novel web‐Accessible Computational Tool for Predicting Cardiac ToxicityMolecular Informatics2015159
15Clozapine-induced agranulocytosis is associated with rare HLA-DQB1 and HLA-B allelesNature Communications2014153
16Integrative Chemical–Biological Read-Across Approach for Chemical Hazard ClassificationChemical Research in Toxicology2013107
17Data Set Modelability by QSARJournal of Chemical Information and Modeling2014105
18Alarms about structural alertsGreen Chemistry2016103
19Tunable Visible and Near‐IR Photoactivation of Light‐Responsive Compounds by Using Fluorophores as Light‐Capturing AntennasAngewandte Chemie - International Edition201499
20Thiopeptide antibiotics stimulate biofilm formation in Bacillus subtilisProceedings of the National Academy of Sciences of the United States of America201598
21Inhibition of Cell Differentiation in Bacillus subtilis by Pseudomonas protegensJournal of Bacteriology201590
22Relaxin gene delivery mitigates liver metastasis and synergizes with check point therapyNature Communications201990
23Chemoenzymatic synthesis of heparan sulfate and heparin oligosaccharides and NMR analysis: paving the way to a diverse library for glycobiologistsChemical Science201783
24Synthetic oligosaccharides can replace animal-sourced low–molecular weight heparinsScience Translational Medicine201782
25Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of ChemicalsJournal of Chemical Information and Modeling201779
26Synthesis of 3-O-Sulfated Oligosaccharides to Understand the Relationship between Structures and Functions of Heparan SulfateJournal of the American Chemical Society201779
27Circulating heparan sulfate fragments mediate septic cognitive dysfunctionJournal of Clinical Investigation201979
28Synergistic and Antagonistic Drug Combinations against SARS-CoV-2Molecular Therapy202178
29Taking phototherapeutics from concept to clinical launchNature Reviews Chemistry202178
30Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compoundsToxicology and Applied Pharmacology201572
31AFLOW-ML: A RESTful API for machine-learning predictions of materials propertiesComputational Materials Science201872
323‐O‐Sulfation of Heparan Sulfate Enhances Tau Interaction and Cellular UptakeAngewandte Chemie - International Edition202071
33N-Benzyl-5-methoxytryptamines as Potent Serotonin 5-HT2 Receptor Family Agonists and Comparison with a Series of Phenethylamine AnaloguesACS Chemical Neuroscience201569
34Multi-faceted substrate specificity of heparanaseMatrix Biology201367
35QSAR Modeling and Prediction of Drug–Drug InteractionsMolecular Pharmaceutics201665
36Using heparin molecules to manage COVID‐2019Research and Practice in Thrombosis and Haemostasis202064
37TBK1 Is a Synthetic Lethal Target in Cancer with VHL LossCancer Discovery202063
38CATMoS: Collaborative Acute Toxicity Modeling SuiteEnvironmental Health Perspectives202163
39Using a Genetically Encoded Sensor to Identify Inhibitors of Toxoplasma gondii Ca2+ SignalingJournal of Biological Chemistry201661
40The Emerging Role of TYRO3 as a Therapeutic Target in CancerCancers201860
41Design of anti-inflammatory heparan sulfate to protect against acetaminophen-induced acute liver failureScience Translational Medicine202060
42Expanding the 3-O-Sulfate Proteome—Enhanced Binding of Neuropilin-1 to 3-O-Sulfated Heparan Sulfate Modulates Its ActivityACS Chemical Biology201657
43Chemistry and Structure–Activity Relationships of PsychedelicsCurrent Topics in Behavioral Neurosciences201757
44Chemical toxicity prediction for major classes of industrial chemicals: Is it possible to develop universal models covering cosmetics, drugs, and pesticides?Food and Chemical Toxicology201857
45Enzymatic Synthesis of Homogeneous Chondroitin Sulfate OligosaccharidesAngewandte Chemie - International Edition201756
46Signaling snapshots of a serotonin receptor activated by the prototypical psychedelic LSDNeuron202256
47Uncovering Biphasic Catalytic Mode of C5-epimerase in Heparan Sulfate BiosynthesisJournal of Biological Chemistry201255
48Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning ApproachesAdvanced Theory and Simulations201955
49The History of Psychedelics in PsychiatryPharmacopsychiatry202155
50Fluorous-Assisted Chemoenzymatic Synthesis of Heparan Sulfate OligosaccharidesOrganic Letters201454