| 1. Jorgensen WL, Duffy EM.. (2000) Prediction of drug solubility from Monte Carlo simulations., 10 (11): [PMID:10866370] [10.1016/s0960-894x(00)00172-4] |
| 2. Wilson LY, Famini GR.. (1991) Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices., 34 (5): [PMID:2033592] [10.1021/jm00109a021] |
| 3. Ghose AK, Crippen GM.. (1985) Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors., 28 (3): [PMID:3882967] [10.1021/jm00381a013] |
| 4. Lombardo F, Blake JF, Curatolo WJ.. (1996) Computation of brain-blood partitioning of organic solutes via free energy calculations., 39 (24): [PMID:8941388] [10.1021/jm960163r] |
| 5. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G.. (1995) Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications., 38 (4): [PMID:7861411] [10.1021/jm00004a009] |
| 6. Massarelli I, Imbriani M, Coi A, Saraceno M, Carli N, Bianucci AM.. (2009) Development of QSAR models for predicting hepatocarcinogenic toxicity of chemicals., 44 (9): [PMID:19272677] [10.1016/j.ejmech.2009.02.014] |
| 7. PubChem BioAssay data set, |
| 8. Greene N, Fisk L, Naven RT, Note RR, Patel ML, Pelletier DJ.. (2010) Developing structure-activity relationships for the prediction of hepatotoxicity., 23 (7): [PMID:20553011] [10.1021/tx1000865] |
| 9. Ekins S, Williams AJ, Xu JJ.. (2010) A predictive ligand-based Bayesian model for human drug-induced liver injury., 38 (12): [PMID:20843939] [10.1124/dmd.110.035113] |
| 10. Fourches D, Barnes JC, Day NC, Bradley P, Reed JZ, Tropsha A.. (2010) Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species., 23 (1): [PMID:20014752] [10.1021/tx900326k] |
| 11. Abraham MH, Ibrahim A, Acree WE.. (2008) Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs., 43 (3): [PMID:17544548] [10.1016/j.ejmech.2007.04.002] |
| 12. Toropov AA, Toropova AP, Raska I.. (2008) QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES., 43 (4): [PMID:17629592] [10.1016/j.ejmech.2007.05.007] |
| 13. PubChem BioAssay data set, |
| 14. Fontana E, Dansette PM, Poli SM.. (2005) Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity., 6 (1): [PMID:16248836] [10.2174/138920005774330639] |
| 15. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 16. Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R.. (2004) [Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs]., 28 (8-9): [PMID:15646539] [10.1016/s0399-8320(04)95062-2] |
| 17. PubChem BioAssay data set, |
| 18. PubChem BioAssay data set, |
| 19. WHO Anatomical Therapeutic Chemical Classification, |
| 20. British National Formulary (72nd edition), |
| 21. DrugMatrix, [10.6019/CHEMBL3885881] |
| 22. Maria Kuzikov, Elisa Costanzi, Jeanette Reinshagen, Francesca Esposito, Laura Vangeel, Markus Wolf, Bernhard Ellinger, Carsten Claussen, Gerd Geisslinger, Angela Corona, Daniela Iaconis, Carmine Talarico, Candida Manelfi, Rolando Cannalire, Giulia Rossetti, Jonas Gossen, Simone Albani, Francesco Musiani, Katja Herzog, Yang Ye, Barbara Giabbai, Nicola Demitri, Dirk Jochmans, Steven De Jonghe, Jasper Rymenants, Vincenzo Summa, Enzo Tramontano, Andrea R. Beccari, Pieter Leyssen, Paola Storici, Johan Neyts, Philip Gribbon, and Andrea Zaliani. (2020) Identification of inhibitors of SARS-Cov2 M-Pro enzymatic activity using a small molecule repurposing screen, [10.6019/CHEMBL4495564] |
| 23. Andrea Zaliani, Laura Vangeel, Jeanette Reinshagen, Daniela Iaconis, Maria Kuzikov, Oliver Keminer, Markus Wolf, Bernhard Ellinger, Francesca Esposito, Angela Corona, Enzo Tramontano, Candida Manelfi, Katja Herzog, Dirk Jochmans, Steven De Jonghe, Winston Chiu, Thibault Francken, Joost Schepers, Caroline Collard, Kayvan Abbasi, Carsten Claussen , Vincenzo Summa, Andrea R. Beccari, Johan Neyts, Philip Gribbon and Pieter Leyssen. (2020) Cytopathic SARS-Cov2 screening on VERO-E6 cells in a large repurposing effort, [10.6019/CHEMBL4495565] |
