| 1. Kansy M, Senner F, Gubernator K.. (1998) Physicochemical high throughput screening: parallel artificial membrane permeation assay in the description of passive absorption processes., 41 (7): [PMID:9544199] [10.1021/jm970530e] |
| 2. Brown JP, McGarraugh GV, Parkinson TM, Wingard RE, Onderdonk AB.. (1983) A polymeric drug for treatment of inflammatory bowel disease., 26 (9): [PMID:6136612] [10.1021/jm00363a015] |
| 3. Bytheway I, Cochran S.. (2004) Validation of molecular docking calculations involving FGF-1 and FGF-2., 47 (7): [PMID:15027859] [10.1021/jm030447t] |
| 4. Ghuloum AM, Sage CR, Jain AN.. (1999) Molecular hashkeys: a novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules., 42 (10): [PMID:10346926] [10.1021/jm980527a] |
| 5. Stenberg P, Norinder U, Luthman K, Artursson P.. (2001) Experimental and computational screening models for the prediction of intestinal drug absorption., 44 (12): [PMID:11384238] [10.1021/jm001101a] |
| 6. Danelian E, Karlén A, Karlsson R, Winiwarter S, Hansson A, Löfâs S, Lennernäs H, Hämäläinen MD.. (2000) SPR biosensor studies of the direct interaction between 27 drugs and a liposome surface: correlation with fraction absorbed in humans., 43 (11): [PMID:10841786] [10.1021/jm991156g] |
| 7. Carceller E, Salas J, Merlos M, Giral M, Ferrando R, Escamilla I, Ramis J, García-Rafanell J, Forn J.. (2001) Novel azo derivatives as prodrugs of 5-aminosalicylic acid and amino derivatives with potent platelet activating factor antagonist activity., 44 (18): [PMID:11520209] [10.1021/jm010852p] |
| 8. Hibi S, Okamoto Y, Tagami K, Numata H, Kobayashi N, Shinoda M, Kawahara T, Murakami M, Oketani K, Inoue T.. (1994) Novel dual inhibitors of 5-lipoxygenase and thromboxane A2 synthetase: synthesis and structure-activity relationships of 3-pyridylmethyl-substituted 2-amino-6-hydroxybenzothiazole derivatives., 37 (19): [PMID:7932529] [10.1021/jm00045a011] |
| 9. Ertl P, Rohde B, Selzer P.. (2000) Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties., 43 (20): [PMID:11020286] [10.1021/jm000942e] |
| 10. Pellicciari R, Garzon-Aburbeh A, Natalini B, Marinozzi M, Clerici C, Gentili G, Morelli A.. (1993) Brush-border-enzyme-mediated intestine-specific drug delivery. Amino acid prodrugs of 5-aminosalicylic acid., 36 (26): [PMID:8277502] [10.1021/jm00078a009] |
| 11. Colmenarejo G, Alvarez-Pedraglio A, Lavandera JL.. (2001) Cheminformatic models to predict binding affinities to human serum albumin., 44 (25): [PMID:11728183] [10.1021/jm010960b] |
| 12. Tobe M, Isobe Y, Tomizawa H, Matsumoto M, Obara F, Nagasaki T, Hayashi H.. (2001) Structure-activity relationships of quinazoline derivatives: dual-acting compounds with inhibitory activities toward both TNF-alpha production and T cell proliferation., 11 (4): [PMID:11229767] [10.1016/s0960-894x(00)00718-6] |
| 13. Wohnsland F, Faller B.. (2001) High-throughput permeability pH profile and high-throughput alkane/water log P with artificial membranes., 44 (6): [PMID:11300874] [10.1021/jm001020e] |
| 14. Matsson P, Bergström CA, Nagahara N, Tavelin S, Norinder U, Artursson P.. (2005) Exploring the role of different drug transport routes in permeability screening., 48 (2): [PMID:15658873] [10.1021/jm049711o] |
| 15. 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] |
| 16. Dhaneshwar SS, Kandpal M, Vadnerkar G, Rathi B, Kadam SS.. (2007) Synthesis, kinetic studies and pharmacological evaluation of mutual azo prodrug of 5-aminosalicylic acid for colon-specific drug delivery in inflammatory bowel disease., 42 (6): [PMID:17258353] [10.1016/j.ejmech.2006.11.017] |
| 17. Junek R, Brůnová B, Kverka M, Panajotová V, Jandera A, Kuchar M.. (2007) Antileukotrienic N-arylethyl-2-arylacetamides in the treatment of ulcerative colitis., 42 (8): [PMID:17448575] [10.1016/j.ejmech.2007.01.014] |
| 18. Dhaneshwar SS, Gairola N, Kandpal M, Bhatt L, Vadnerkar G, Kadam SS.. (2007) Synthesis, kinetic studies and pharmacological evaluation of mutual azo prodrug of 5-aminosalicylic acid with D-phenylalanine for colon specific drug delivery in inflammatory bowel disease., 17 (7): [PMID:17280832] [10.1016/j.bmcl.2007.01.031] |
| 19. Dhaneshwar SS, Gairola N, Kandpal M, Vadnerkar G, Bhatt L.. (2007) Colon-specific, mutual azo prodrug of 5-aminosalicylic acid with L-tryptophan: synthesis, kinetic studies and evaluation of its mitigating effect in trinitrobenzenesulfonic acid-induced colitis in rats., 15 (14): [PMID:17499512] [10.1016/j.bmc.2007.04.045] |
| 20. Aronov AM, McClain B, Moody CS, Murcko MA.. (2008) Kinase-likeness and kinase-privileged fragments: toward virtual polypharmacology., 51 (5): [PMID:18288794] [10.1021/jm701021b] |
| 21. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F.. (2008) Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors., 51 (21): [PMID:18834112] [10.1021/jm800656v] |
| 22. Junek R, Kverka M, Jandera A, Panajotová V, Satinský D, Machácek M, Kuchar M.. (2009) Antileukotrienic phenethylamido derivatives of arylalkanoic acids in the treatment of ulcerative colitis., 44 (1): [PMID:18406012] [10.1016/j.ejmech.2008.02.030] |
| 23. Ahlin G, Karlsson J, Pedersen JM, Gustavsson L, Larsson R, Matsson P, Norinder U, Bergström CA, Artursson P.. (2008) Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1., 51 (19): [PMID:18788725] [10.1021/jm8003152] |
| 24. Pedersen JM, Matsson P, Bergström CA, Norinder U, Hoogstraate J, Artursson P.. (2008) Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2)., 51 (11): [PMID:18457386] [10.1021/jm7015683] |
| 25. Dhaneshwar SS, Chail M, Patil M, Naqvi S, Vadnerkar G.. (2009) Colon-specific mutual amide prodrugs of 4-aminosalicylic acid for their mitigating effect on experimental colitis in rats., 44 (1): [PMID:18472188] [10.1016/j.ejmech.2008.03.035] |
| 26. Bayram E, Senturk M, Kufrevioglu OI, Supuran CT.. (2008) In vitro inhibition of salicylic acid derivatives on human cytosolic carbonic anhydrase isozymes I and II., 16 (20): [PMID:18819808] [10.1016/j.bmc.2008.09.028] |
| 27. Shin SJ, Collins MT.. (2008) Thiopurine drugs azathioprine and 6-mercaptopurine inhibit Mycobacterium paratuberculosis growth in vitro., 52 (2): [PMID:18070971] [10.1128/aac.00678-07] |
| 28. 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] |
| 29. Dhaneshwar SS, Gairola N, Kandpal M, Vadnerkar G, Bhatt L, Rathi B, Kadam SS.. (2009) Synthesis, kinetic studies and pharmacological evaluation of mutual azo prodrugs of 5-aminosalicylic acid for colon-specific drug delivery in inflammatory bowel disease., 44 (10): [PMID:19442419] [10.1016/j.ejmech.2009.04.018] |
| 30. Weber JE, Oakley AJ, Christ AN, Clark AG, Hayes JD, Hall R, Hume DA, Board PG, Smythe ML, Flanagan JU.. (2010) Identification and characterisation of new inhibitors for the human hematopoietic prostaglandin D2 synthase., 45 (2): [PMID:19939518] [10.1016/j.ejmech.2009.10.025] |
| 31. Varma MV, Obach RS, Rotter C, Miller HR, Chang G, Steyn SJ, El-Kattan A, Troutman MD.. (2010) Physicochemical space for optimum oral bioavailability: contribution of human intestinal absorption and first-pass elimination., 53 (3): [PMID:20070106] [10.1021/jm901371v] |
| 32. Lee PH, Conradi R, Shanmugasundaram V.. (2010) Development of an in silico model for human skin permeation based on a Franz cell skin permeability assay., 20 (1): [PMID:19963379] [10.1016/j.bmcl.2009.11.039] |
| 33. 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] |
| 34. Guerra A, Campillo NE, Páez JA.. (2010) Neural computational prediction of oral drug absorption based on CODES 2D descriptors., 45 (3): [PMID:20022146] [10.1016/j.ejmech.2009.11.034] |
| 35. Hassan GS, Soliman GA.. (2010) Design, synthesis and anti-ulcerogenic effect of some of furo-salicylic acid derivatives on acetic acid-induced ulcerative colitis., 45 (9): [PMID:20573425] [10.1016/j.ejmech.2010.05.071] |
| 36. 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] |
| 37. PubChem BioAssay data set, |
| 38. PubChem BioAssay data set, |
| 39. 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] |
| 40. 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] |
| 41. 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] |
| 42. Matthews EJ, Kruhlak NL, Weaver JL, Benz RD, Contrera JF.. (2004) Assessment of the health effects of chemicals in humans: II. Construction of an adverse effects database for QSAR modeling., 1 (4): [PMID:16472241] [10.2174/1570163043334794] |
| 43. Unpublished dataset, |
| 44. 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] |
| 45. Fridén M, Winiwarter S, Jerndal G, Bengtsson O, Wan H, Bredberg U, Hammarlund-Udenaes M, Antonsson M.. (2009) Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids., 52 (20): [PMID:19764786] [10.1021/jm901036q] |
| 46. Waghmare A, Kanyalkar M, Joshi M, Srivastava S.. (2011) In-vitro metabolic inhibition and antifertility effect facilitated by membrane alteration: search for novel antifertility agent using nifedipine analogues., 46 (9): [PMID:21632156] [10.1016/j.ejmech.2011.05.022] |
| 47. Nhiem NX, Lim HY, Kiem PV, Minh CV, Thu VK, Tai BH, Quang TH, Song SB, Kim YH.. (2011) Oleanane-type triterpene saponins from the bark of Aralia elata and their NF-κB inhibition and PPAR activation signal pathway., 21 (20): [PMID:21889336] [10.1016/j.bmcl.2011.08.024] |
| 48. Shukla K, Thomas AG, Ferraris DV, Hin N, Sattler R, Alt J, Rojas C, Slusher BS, Tsukamoto T.. (2011) Inhibition of xc⁻ transporter-mediated cystine uptake by sulfasalazine analogs., 21 (20): [PMID:21889337] [10.1016/j.bmcl.2011.07.081] |
| 49. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, |
| 50. Liu Z, Shi Q, Ding D, Kelly R, Fang H, Tong W.. (2011) Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps)., 7 (12): [PMID:22194678] [10.1371/journal.pcbi.1002310] |
| 51. Quang TH, Ngan NT, Minh CV, Kiem PV, Nhiem NX, Tai BH, Thao NP, Tung NH, Song SB, Kim YH.. (2011) Anti-inflammatory triterpenoid saponins from the stem bark of Kalopanax pictus., 74 (9): [PMID:21870831] [10.1021/np200382s] |
| 52. Quang TH, Ngan NT, Minh CV, Kiem PV, Tai BH, Thao NP, Song SB, Kim YH.. (2012) Anti-inflammatory and PPAR transactivational effects of secondary metabolites from the roots of Asarum sieboldii., 22 (7): [PMID:22381047] [10.1016/j.bmcl.2012.01.136] |
| 53. 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] |
| 54. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 55. Quang TH, Ngan NT, Minh CV, Kiem PV, Yen PH, Tai BH, Nhiem NX, Thao NP, Anh Hle T, Luyen BT, Yang SY, Choi CW, Kim YH.. (2012) Diarylheptanoid glycosides from Tacca plantaginea and their effects on NF-κB activation and PPAR transcriptional activity., 22 (21): [PMID:23031596] [10.1016/j.bmcl.2012.08.099] |
| 56. Karlgren M, Vildhede A, Norinder U, Wisniewski JR, Kimoto E, Lai Y, Haglund U, Artursson P.. (2012) Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions., 55 (10): [PMID:22541068] [10.1021/jm300212s] |
| 57. Unpublished dataset, |
| 58. Unpublished dataset, |
| 59. Unpublished dataset, |
| 60. Unpublished dataset, |
| 61. Unpublished dataset, |
| 62. Unpublished dataset, |
| 63. Unpublished dataset, |
| 64. Unpublished dataset, |
| 65. 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] |
| 66. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152] |
| 67. Thao NP, Luyen BT, Ngan NT, Song SB, Cuong NX, Nam NH, Kiem PV, Kim YH, Minh CV.. (2014) New anti-inflammatory cembranoid diterpenoids from the Vietnamese soft coral Lobophytum crassum., 24 (1): [PMID:24314396] [10.1016/j.bmcl.2013.11.033] |
| 68. Thomas AA, Hunt KW, Volgraf M, Watts RJ, Liu X, Vigers G, Smith D, Sammond D, Tang TP, Rhodes SP, Metcalf AT, Brown KD, Otten JN, Burkard M, Cox AA, Do MK, Dutcher D, Rana S, DeLisle RK, Regal K, Wright AD, Groneberg R, Scearce-Levie K, Siu M, Purkey HE, Lyssikatos JP, Gunawardana IW.. (2014) Discovery of 7-tetrahydropyran-2-yl chromans: β-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid β-protein (Aβ) in the central nervous system., 57 (3): [PMID:24397738] [10.1021/jm401635n] |
| 69. 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] |
| 70. PubChem BioAssay data set, |
| 71. PubChem BioAssay data set, |
| 72. PubChem BioAssay data set, |
| 73. PubChem BioAssay data set, |
| 74. Mateus A, Matsson P, Artursson P.. (2014) A high-throughput cell-based method to predict the unbound drug fraction in the brain., 57 (7): [PMID:24601604] [10.1021/jm401963n] |
| 75. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 76. Ren S, Zeng J, Mei Y, Zhang JZ, Yan SF, Fei J, Chen L.. (2013) Discovery and characterization of novel, potent, and selective cytochrome P450 2J2 inhibitors., 41 (1): [PMID:23033255] [10.1124/dmd.112.048264] |
| 77. Fridén M, Bergström F, Wan H, Rehngren M, Ahlin G, Hammarlund-Udenaes M, Bredberg U.. (2011) Measurement of unbound drug exposure in brain: modeling of pH partitioning explains diverging results between the brain slice and brain homogenate methods., 39 (3): [PMID:21149540] [10.1124/dmd.110.035998] |
| 78. Zamek-Gliszczynski MJ, Bedwell DW, Bao JQ, Higgins JW.. (2012) Characterization of SAGE Mdr1a (P-gp), Bcrp, and Mrp2 knockout rats using loperamide, paclitaxel, sulfasalazine, and carboxydichlorofluorescein pharmacokinetics., 40 (9): [PMID:22711747] [10.1124/dmd.112.046508] |
| 79. Lin X, Skolnik S, Chen X, Wang J.. (2011) Attenuation of intestinal absorption by major efflux transporters: quantitative tools and strategies using a Caco-2 model., 39 (2): [PMID:21051535] [10.1124/dmd.110.034629] |
| 80. Abdel-Aziz H, Wadie W, Scherner O, Efferth T, Khayyal MT.. (2015) Bacteria-Derived Compatible Solutes Ectoine and 5α-Hydroxyectoine Act as Intestinal Barrier Stabilizers to Ameliorate Experimental Inflammatory Bowel Disease., 78 (6): [PMID:26020571] [10.1021/acs.jnatprod.5b00115] |
| 81. Zhang ZH, Zhang HJ, Deng AJ, Wang B, Li ZH, Liu Y, Wu LQ, Wang WJ, Qin HL.. (2015) Synthesis and Structure-Activity Relationships of Quaternary Coptisine Derivatives as Potential Anti-ulcerative Colitis Agents., 58 (18): [PMID:26321079] [10.1021/acs.jmedchem.5b00964] |
| 82. Li F, Wu G, Zheng H, Wang L, Zhao Z.. (2016) Synthesis, colon-targeted studies and pharmacological evaluation of an anti-ulcerative colitis drug 4-Aminosalicylic acid-β-O-glucoside., 108 [PMID:26717200] [10.1016/j.ejmech.2015.12.021] |
| 83. Shadid M, Gurau G, Shamshina JL, Chuang B, Hailu S, Guan E, Chowdhury SK, Wu J, Rizvi SAA, Griffin RJ, Rogers RD. (2015) Sulfasalazine in ionic liquid form with improved solubility and exposure, 6 (10): [10.1039/C5MD00290G] |
| 84. WHO Anatomical Therapeutic Chemical Classification, |
| 85. British National Formulary (72nd edition), |
| 86. Banskota S, Kang HE, Kim DG, Park SW, Jang H, Karmacharya U, Jeong BS, Kim JA, Nam TG.. (2016) In vitro and in vivo inhibitory activity of 6-amino-2,4,5-trimethylpyridin-3-ols against inflammatory bowel disease., 26 (19): [PMID:27597248] [10.1016/j.bmcl.2016.08.075] |
| 87. Open TG-GATES, [10.6019/CHEMBL3885861] |
| 88. Morgan RE, Trauner M, van Staden CJ, Lee PH, Ramachandran B, Eschenberg M, Afshari CA, Qualls CW, Lightfoot-Dunn R, Hamadeh HK.. (2010) Interference with bile salt export pump function is a susceptibility factor for human liver injury in drug development., 118 (2): [PMID:20829430] [10.1093/toxsci/kfq269] |
| 89. Lara-Ramirez EE, López-Cedillo JC, Nogueda-Torres B, Kashif M, Garcia-Perez C, Bocanegra-Garcia V, Agusti R, Uhrig ML, Rivera G.. (2017) An in vitro and in vivo evaluation of new potential trans-sialidase inhibitors of Trypanosoma cruzi predicted by a computational drug repositioning method., 132 [PMID:28364659] [10.1016/j.ejmech.2017.03.063] |
| 90. Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.. (2013) A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development., 136 (1): [PMID:23956101] [10.1093/toxsci/kft176] |
| 91. 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] |
| 92. (2016) 7 (9): [10.1039/C6MD00235H] |
| 93. Kadayat TM, Banskota S, Bist G, Gurung P, Magar TBT, Shrestha A, Kim JA, Lee ES.. (2018) Synthesis and biological evaluation of pyridine-linked indanone derivatives: Potential agents for inflammatory bowel disease., 28 (14): [PMID:29910080] [10.1016/j.bmcl.2018.06.012] |
| 94. Kadayat TM, Banskota S, Gurung P, Bist G, Thapa Magar TB, Shrestha A, Kim JA, Lee ES.. (2017) Discovery and structure-activity relationship studies of 2-benzylidene-2,3-dihydro-1H-inden-1-one and benzofuran-3(2H)-one derivatives as a novel class of potential therapeutics for inflammatory bowel disease., 137 [PMID:28646757] [10.1016/j.ejmech.2017.06.018] |
| 95. Song L, Zhang HJ, Deng AJ, Li J, Li X, Li ZH, Zhang ZH, Wu LQ, Wang SQ, Qin HL.. (2018) Syntheses and structure-activity relationships on antibacterial and anti-ulcerative colitis properties of quaternary 13-substituted palmatines and 8-oxo-13-substituted dihydropalmatines., 26 (9): [PMID:29680749] [10.1016/j.bmc.2018.04.025] |
| 96. Chierrito TPC, Pedersoli-Mantoani S, Roca C, Sebastian-Pérez V, Martínez-Gonzalez L, Pérez DI, Perez C, Canales A, Cañada FJ, Campillo NE, Carvalho I, Martinez A.. (2018) Chameleon-like behavior of indolylpiperidines in complex with cholinesterases targets: Potent butyrylcholinesterase inhibitors., 145 [PMID:29335209] [10.1016/j.ejmech.2018.01.007] |
| 97. (2016) Nhe3-binding compounds and methods for inhibiting phosphate transport, |
| 98. Park SW, Banskota S, Gurung P, Jin YJ, Kang HE, Chaudhary CL, Lee SY, Jeong BS, Kim JA, Nam TG.. (2018) Synthesis and evaluation of 6-heteroarylamino-2,4,5-trimethylpyridin-3-ols as inhibitors of TNF-α-induced cell adhesion and inflammatory bowel disease., 9 (8): [PMID:30151084] [10.1039/C8MD00156A] |
| 99. Unpublished dataset, |
| 100. 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] |
| 101. 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] |
| 102. 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] |
| 103. Li L, Meng Y, Li Z, Dai W, Xu X, Bi X, Bian J.. (2019) Discovery and development of small molecule modulators targeting glutamine metabolism., 163 [PMID:30522056] [10.1016/j.ejmech.2018.11.066] |
| 104. AlFadly ED, Elzahhar PA, Tramarin A, Elkazaz S, Shaltout H, Abu-Serie MM, Janockova J, Soukup O, Ghareeb DA, El-Yazbi AF, Rafeh RW, Bakkar NZ, Kobeissy F, Iriepa I, Moraleda I, Saudi MNS, Bartolini M, Belal ASF.. (2019) Tackling neuroinflammation and cholinergic deficit in Alzheimer's disease: Multi-target inhibitors of cholinesterases, cyclooxygenase-2 and 15-lipoxygenase., 167 [PMID:30771604] [10.1016/j.ejmech.2019.02.012] |
| 105. Lopes JPB, Silva L, Ceschi MA, Lüdtke DS, Zimmer AR, Ruaro TC, Dantas RF, de Salles CMC, Silva-Jr FP, Senger MR, Barbosa G, Lima LM, Guedes IA, Dardenne LE.. (2019) Synthesis of new lophine-carbohydrate hybrids as cholinesterase inhibitors: cytotoxicity evaluation and molecular modeling., 10 (12): [PMID:32904099] [10.1039/C9MD00358D] |
| 106. Lee H, Ren J, Pesavento RP, Ojeda I, Rice AJ, Lv H, Kwon Y, Johnson ME.. (2019) Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling., 27 (10): [PMID:30940566] [10.1016/j.bmc.2019.03.050] |
| 107. Zhao S, Zhen Y, Fu L, Gao F, Zhou X, Huang S, Zhang L.. (2019) Design, synthesis and biological evaluation of benzamide derivatives as novel NTCP inhibitors that induce apoptosis in HepG2 cells., 29 (19): [PMID:31439379] [10.1016/j.bmcl.2019.126623] |
| 108. (2017) Oral peptide inhibitors of interleukin-23 receptor and their use to treat inflammatory bowel diseases, |
| 109. Mu HX, Liu J, Fatima S, Lin CY, Shi XK, Du B, Xiao HT, Fan BM, Bian ZX.. (2016) Anti-inflammatory Actions of (+)-3'α-Angeloxy-4'-keto-3',4'-dihydroseselin (Pd-Ib) against Dextran Sulfate Sodium-Induced Colitis in C57BL/6 Mice., 79 (4): [PMID:26905227] [10.1021/acs.jnatprod.5b01071] |
| 110. 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] |
| 111. 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] |
| 112. 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] |
| 113. 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] |
| 114. Duff MR, Gabel SA, Pedersen LC, DeRose EF, Krahn JM, Howell EE, London RE.. (2020) The Structural Basis for Nonsteroidal Anti-Inflammatory Drug Inhibition of Human Dihydrofolate Reductase., 63 (15): [PMID:32658475] [10.1021/acs.jmedchem.0c00546] |
| 115. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
| 116. Roth L,Gotsbacher MP,Codd R. (2020) Immobilized Metal Affinity Chromatography as a Drug Discovery Platform for Metalloenzyme Inhibitors., 63 (20.0): [PMID:32940035] [10.1021/acs.jmedchem.0c01541] |
| 117. Antoni F,Bause M,Scholler M,Bauer S,Stark SA,Jackson SM,Manolaridis I,Locher KP,König B,Buschauer A,Bernhardt G. (2020) Tariquidar-related triazoles as potent, selective and stable inhibitors of ABCG2 (BCRP)., 191 [PMID:32105979] [10.1016/j.ejmech.2020.112133] |
| 118. Nunes IKDC,de Souza ET,Martins IRR,Barbosa G,Moraes Junior MO,Medeiros MM,Silva SWD,Balliano TL,da Silva BA,Silva PMR,Carvalho VF,Martins MA,Lima LM. (2020) Discovery of sulfonyl hydrazone derivative as a new selective PDE4A and PDE4D inhibitor by lead-optimization approach on the prototype LASSBio-448: In vitro and in vivo preclinical studies., 204 [PMID:32717478] [10.1016/j.ejmech.2020.112492] |
| 119. 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] |
| 120. Lohning A, Kidachi Y, Kamiie K, Sasaki K, Ryoyama K, Yamaguchi H.. (2021) 6-(methylsulfinyl)hexyl isothiocyanate (6-MITC) from Wasabia japonica alleviates inflammatory bowel disease (IBD) by potential inhibition of glycogen synthase kinase 3 beta (GSK-3β)., 216 [PMID:33691258] [10.1016/j.ejmech.2021.113250] |
| 121. Mezeiova E, Janockova J, Andrys R, Soukup O, Kobrlova T, Muckova L, Pejchal J, Simunkova M, Handl J, Micankova P, Capek J, Rousar T, Hrabinova M, Nepovimova E, Marco-Contelles JL, Valko M, Korabecny J.. (2021) 2-Propargylamino-naphthoquinone derivatives as multipotent agents for the treatment of Alzheimer's disease., 211 [PMID:33360800] [10.1016/j.ejmech.2020.113112] |
| 122. Karmacharya U, Regmi SC, Awasthi BP, Chaudhary P, Kim YE, Lee IH, Nam TG, Kim JA, Jeong BS.. (2021) Synthesis and activity of N-(5-hydroxy-3,4,6-trimethylpyridin-2-yl)acetamide analogues as anticolitis agents via dual inhibition of TNF-α- and IL-6-induced cell adhesions., 43 [PMID:33895277] [10.1016/j.bmcl.2021.128059] |
| 123. Kim M, Ha JH, Choi J, Kim BR, Gapsys V, Lee KO, Jee JG, Chakrabarti KS, de Groot BL, Griesinger C, Ryu KS, Lee D.. (2022) Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IXβ Reductase B as a Novel Thrombocytopenia Therapeutic Target., 65 (3.0): [PMID:34957824] [10.1021/acs.jmedchem.1c01664] |
| 124. Jiang Q, Xu Q, Wang Y, Li P, Zhang Y, Wang Y, Sun J, Zhang T, He Z.. (2022) Modulation of Naturally Occurring Linear Dipeptide Chirality to Reduce the Affinity for Oligopeptide Transporter 1 and Increase Intestinal Stability for an Enhanced Colon-Targeting Effect in the Treatment of Inflammatory Bowel Disease: An Application of trans-4-l-Hydroxyprolyl-l-serine., 65 (6.0): [PMID:34842428] [10.1021/acs.jmedchem.1c01276] |
| 125. Casimiro-Garcia A, Allais C, Brennan A, Choi C, Dower G, Farley KA, Fleming M, Flick A, Frisbie RK, Hall J, Hepworth D, Jones H, Knafels JD, Kortum S, Lovering FE, Mathias JP, Mohan S, Morgan PM, Parng C, Parris K, Pullen N, Schlerman F, Stansfield J, Strohbach JW, Vajdos FF, Vincent F, Wang H, Wang X, Webster R, Wright SW.. (2022) Discovery of a Series of Pyrimidine Carboxamides as Inhibitors of Vanin-1., 65 (1.0): [PMID:34967602] [10.1021/acs.jmedchem.1c01849] |
| 126. Zattoni IF, Delabio LC, Dutra JP, Kita DH, Scheiffer G, Hembecker M, Pereira GDS, Moure VR, Valdameri G.. (2022) Targeting breast cancer resistance protein (BCRP/ABCG2): Functional inhibitors and expression modulators., 237 [PMID:35483322] [10.1016/j.ejmech.2022.114346] |
| 127. Chen S, Zhang L, Chen Y, Fu L.. (2022) Inhibiting Sodium Taurocholate Cotransporting Polypeptide in HBV-Related Diseases: From Biological Function to Therapeutic Potential., 65 (19.0): [PMID:36111355] [10.1021/acs.jmedchem.2c01097] |
| 128. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H.. (2022) Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications., 244 [PMID:36332549] [10.1016/j.ejmech.2022.114861] |
| 129. 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] |
