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. Solmajer T, Lukovits I, Hadzi D.. (1982) Correlation between affinity toward adrenergic receptors and approximate electrostatic potentials of phenylethylamine derivatives. 1. Effects of the side chain., 25 (12): [PMID:7154001] [10.1021/jm00354a004] |
3. 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] |
4. 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] |
5. Ottaviani G, Martel S, Carrupt PA.. (2006) Parallel artificial membrane permeability assay: a new membrane for the fast prediction of passive human skin permeability., 49 (13): [PMID:16789751] [10.1021/jm060230+] |
6. Ottaviani G, Martel S, Carrupt PA.. (2007) In silico and in vitro filters for the fast estimation of skin permeation and distribution of new chemical entities., 50 (4): [PMID:17300161] [10.1021/jm0611105] |
7. 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] |
8. Gozalbes R, Pineda-Lucena A.. (2010) QSAR-based solubility model for drug-like compounds., 18 (19): [PMID:20810286] [10.1016/j.bmc.2010.08.003] |
9. 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] |
10. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF.. (2008) Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models., 18 (2): [PMID:20020916] [10.1080/15376510701857262] |
11. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
12. Noorizadeh H, Noorizadeh M, Farmany A. (2012) Advanced QSRR models of toxicological screening of basic drugs in whole blood by UPLC-TOFMS, 21 (12): [10.1007/s00044-012-9977-1] |
13. Settimo L, Bellman K, Knegtel RM.. (2013) Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds., [PMID:24249037] [10.1007/s11095-013-1232-z] |
14. Settimo L, Bellman K, Knegtel RM.. (2013) Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds., [PMID:24249037] [10.1007/s11095-013-1232-z] |
15. PubChem BioAssay data set, |
16. Hava M, Bernstein J, Smissman EE, El-Antably S.. (1976) A conformational study of beta-phenethanolamine receptor sites. 8. Pharmacological study of 3-isopropylamino-2-phenyl-trans-2-decalols., 19 (1): [PMID:1246053] [10.1021/jm00223a011] |
17. Scherrer RA, Howard SM.. (1977) Use of distribution coefficients in quantitative structure-activity relationships., 20 (1): [PMID:13215] [10.1021/jm00211a010] |
18. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
19. Russo CM, Adhikari AA, Wallach DR, Fernandes S, Balch AN, Kerr WG, Chisholm JD.. (2015) Synthesis and initial evaluation of quinoline-based inhibitors of the SH2-containing inositol 5'-phosphatase (SHIP)., 25 (22): [PMID:26453006] [10.1016/j.bmcl.2015.09.034] |
20. WHO Anatomical Therapeutic Chemical Classification, |
21. Glennon RA.. (2017) The 2014 Philip S. Portoghese Medicinal Chemistry Lectureship: The "Phenylalkylaminome" with a Focus on Selected Drugs of Abuse., 60 (7): [PMID:28244748] [10.1021/acs.jmedchem.7b00085] |
22. Chen M, Suzuki A, Thakkar S, Yu K, Hu C, Tong W.. (2016) DILIrank: the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans., 21 (4): [PMID:26948801] [10.1016/j.drudis.2016.02.015] |
23. Unpublished dataset, |
24. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
25. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
26. 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] |
27. Unpublished dataset, |
28. 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] |