1. Bas D, Dorison-Duval D, Moreau S, Bruneau P, Chipot C.. (2002) Rational determination of transfer free energies of small drugs across the water-oil interface., 45 (1): [PMID:11754587] [10.1021/jm010289a] |
2. Kuo SC, Huang LJ, Nakamura H.. (1984) Studies on heterocyclic compounds. 6. Synthesis and analgesic and antiinflammatory activities of 3,4-dimethylpyrano[2,3-c]pyrazol-6-one derivatives., 27 (4): [PMID:6708056] [10.1021/jm00370a020] |
3. Garcia-Domenech R, de Gregorio Alapont C, de Julian-Ortiz J, Galvez J, Popa L. (1997) Molecular connectivity to find -blockers with low toxicity, 7 (5): [10.1016/S0960-894X(97)00046-2] |
4. Kamei K, Maeda N, Ogino R, Koyama M, Nakajima M, Tatsuoka T, Ohno T, Inoue T.. (2001) New 5-HT1A receptor agonists possessing 1,4-benzoxazepine scaffold exhibit highly potent anti-ischemic effects., 11 (4): [PMID:11229779] [10.1016/s0960-894x(01)00008-7] |
5. Shimojima Y, Shirai T, Baba T, Hayashi H.. (1985) 1H-2-Benzopyran-1-one derivatives, microbial products with pharmacological activity. Conversion into orally active derivatives with antiinflammatory and antiulcer activities., 28 (1): [PMID:3965711] [10.1021/jm00379a002] |
6. Caron G, Ermondi G.. (2005) Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk)., 48 (9): [PMID:15857133] [10.1021/jm048980b] |
7. Fujikawa M, Nakao K, Shimizu R, Akamatsu M.. (2007) QSAR study on permeability of hydrophobic compounds with artificial membranes., 15 (11): [PMID:17418579] [10.1016/j.bmc.2007.03.040] |
8. Baert B, Deconinck E, Van Gele M, Slodicka M, Stoppie P, Bodé S, Slegers G, Vander Heyden Y, Lambert J, Beetens J, De Spiegeleer B.. (2007) Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds., 15 (22): [PMID:17827020] [10.1016/j.bmc.2007.07.050] |
9. Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.. (2009) Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain., 17 (19): [PMID:19734051] [10.1016/j.bmc.2009.08.022] |
10. Santos PM, Antunes AM, Noronha J, Fernandes E, Vieira AJ.. (2010) Scavenging activity of aminoantipyrines against hydroxyl radical., 45 (6): [PMID:20172632] [10.1016/j.ejmech.2010.01.071] |
11. PubChem BioAssay data set, |
12. PubChem BioAssay data set, |
13. Talevi A, Goodarzi M, Ortiz EV, Duchowicz PR, Bellera CL, Pesce G, Castro EA, Bruno-Blanch LE.. (2011) Prediction of drug intestinal absorption by new linear and non-linear QSPR., 46 (1): [PMID:21112128] [10.1016/j.ejmech.2010.11.005] |
14. 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] |
15. Gozalbes R, Jacewicz M, Annand R, Tsaioun K, Pineda-Lucena A.. (2011) QSAR-based permeability model for drug-like compounds., 19 (8): [PMID:21458999] [10.1016/j.bmc.2011.03.011] |
16. PubChem BioAssay data set, |
17. Sakatis MZ, Reese MJ, Harrell AW, Taylor MA, Baines IA, Chen L, Bloomer JC, Yang EY, Ellens HM, Ambroso JL, Lovatt CA, Ayrton AD, Clarke SE.. (2012) Preclinical strategy to reduce clinical hepatotoxicity using in vitro bioactivation data for >200 compounds., 25 (10): [PMID:22931300] [10.1021/tx300075j] |
18. Apiwattanakul N, Sekine T, Chairoungdua A, Kanai Y, Nakajima N, Sophasan S, Endou H.. (1999) Transport properties of nonsteroidal anti-inflammatory drugs by organic anion transporter 1 expressed in Xenopus laevis oocytes., 55 (1): [PMID:10220563] |
19. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
20. PubChem BioAssay data set, |
21. Akamatsu M.. (2011) Importance of physicochemical properties for the design of new pesticides., 59 (7): [PMID:20879794] [10.1021/jf102525e] |
22. 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] |
23. PubChem BioAssay data set, |
24. PubChem BioAssay data set, |
25. PubChem BioAssay data set, |
26. PubChem BioAssay data set, |
27. Shimokawa N, Nakamura H, Shimakawa K, Minami H, Nishimura H.. (1979) Studies on analgesic agents. 1.1a Preparation of 1,2-diphenyl-2-(4-substituted 1-piperazinyl)ethanol derivatives and structure-activity relationships., 22 (1): [PMID:106119] [10.1021/jm00187a014] |
28. Takaya M, Sato M, Terashima K, Tanizawa H, Maki Y.. (1979) A new nonsteroidal analgesic-antiinflammatory agent. Synthesis and activity of 4-ethoxy-2-methyl-5-morpholino-3(2H)-pyridazinone and related compounds., 22 (1): [PMID:311385] [10.1021/jm00187a013] |
29. Manoury PM, Dumas AP, Najer H, Branceni D, Prouteau M, Lefevre-Borg FM.. (1979) Synthesis and analgesic activities of some (4-substituted phenyl-1-piperazinyl)alkyl 2-aminobenzoates and 2-aminonicotinates., 22 (5): [PMID:458805] [10.1021/jm00191a017] |
30. Fujita T, Nishioka T, Nakajima M.. (1977) Hydrogen-bonding parameter and its significance in quantitative structure--activity studies., 20 (8): [PMID:894678] [10.1021/jm00218a017] |
31. Sugiura S, Ohno S, Ohtani O, Izumi K, Kitamikado T, Asai H, Kato K.. (1977) Synthesis and antiinflammatory and hypnotic activity of 5-alkoxy-3-(N-substituted carbamoyl)-1-phenylpyrazoles., 20 (1): [PMID:833830] [10.1021/jm00211a016] |
32. Scherrer RA, Howard SM.. (1977) Use of distribution coefficients in quantitative structure-activity relationships., 20 (1): [PMID:13215] [10.1021/jm00211a010] |
33. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
34. Farrell TL, Poquet L, Dew TP, Barber S, Williamson G.. (2012) Predicting phenolic acid absorption in Caco-2 cells: a theoretical permeability model and mechanistic study., 40 (2): [PMID:22096083] [10.1124/dmd.111.041665] |
35. Nakayama S, Takakusa H, Watanabe A, Miyaji Y, Suzuki W, Sugiyama D, Shiosakai K, Honda K, Okudaira N, Izumi T, Okazaki O.. (2011) Combination of GSH trapping and time-dependent inhibition assays as a predictive method of drugs generating highly reactive metabolites., 39 (7): [PMID:21467212] [10.1124/dmd.111.039180] |
36. Unpublished dataset, |
37. WHO Anatomical Therapeutic Chemical Classification, |
38. Franck Touret, Magali Gilles, Karine Barral, Antoine Nougairède, Etienne Decroly, Xavier de Lamballerie, Bruno Coutard. (2020) In vitro screening of a FDA approved chemical library reveals potential inhibitors of SARS-CoV-2 replication, [10.1101/2020.04.03.023846] |
39. Bernhard Ellinger, Denisa Bojkova, Andrea Zaliani, Jindrich Cinatl, Carsten Claussen, Sandra Westhaus, Jeanette Reinshagen, Maria Kuzikov, Markus Wolf, Gerd Geisslinger, Philip Gribbon, Sandra Ciesek. (2020) Identification of inhibitors of SARS-CoV-2 in-vitro cellular toxicity in human (Caco-2) cells using a large scale drug repurposing collection, [10.21203/rs.3.rs-23951/v1] |
40. Katie Heiser, Peter F. McLean, Chadwick T. Davis, Ben Fogelson, Hannah B. Gordon, Pamela Jacobson, Brett Hurst, Ben Miller, Ronald W. Alfa, Berton A. Earnshaw, Mason L. Victors, Yolanda T. Chong, Imran S. Haque, Adeline S. Low, Christopher C. Gibson. (2020) Identification of potential treatments for COVID-19 through artificial intelligence-enabled phenomic analysis of human cells infected with SARS-CoV-2, [10.1101/2020.04.21.054387] |
41. (2017) Sensitization of cancer cells to nampt inhibitors by nicotinic acid phosphoribosyltransferase neutralization, |
42. 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] |
43. 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] |
44. 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] |
45. 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] |
46. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
47. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
48. Sutherland JJ, Yonchev D, Fekete A, Urban L.. (2023) A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs., 14 (1): [PMID:37468498] [10.1038/s41467-023-40064-9] |