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Publikationer i urvalet

50 träffar

Bibliografisk träff 2011-12-15

Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).

Liu Z, Shi Q, Ding D, Kelly R, Fang H, Tong W.

PLoS Comput Biol · research support, u.s. gov't, p.h.s.; research-article; journal article · DOI 10.1371/journal.pcbi.1002310

Bibliografisk träff 2011-02-07

Potent farnesyltransferase inhibitors with 1,4-diazepane scaffolds as novel destabilizing microtubule agents in hormone-resistant prostate cancer.

Wlodarczyk N, Le Broc-Ryckewaert D, Gilleron P, Lemoine A, Farce A, Chavatte P, Dubois J, Pommery N, Hénichart JP, Furman C, Millet R.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm101067y

Bibliografisk träff 2010-12-08

Predicting hERG activities of compounds from their 3D structures: development and evaluation of a global descriptors based QSAR model.

Sinha N, Sen S.

Eur J Med Chem · journal article · DOI 10.1016/j.ejmech.2010.11.042

Bibliografisk träff 2010-09-15

A predictive ligand-based Bayesian model for human drug-induced liver injury.

Ekins S, Williams AJ, Xu JJ.

Drug Metab Dispos · journal article · DOI 10.1124/dmd.110.035113

Bibliografisk träff 2010-07-01

Developing structure-activity relationships for the prediction of hepatotoxicity.

Greene N, Fisk L, Naven RT, Note RR, Patel ML, Pelletier DJ.

Chem Res Toxicol · journal article · DOI 10.1021/tx1000865

Bibliografisk träff 2010-06-17

LuxR-dependent quorum sensing: computer aided discovery of new inhibitors structurally unrelated to N-acylhomoserine lactones.

Soulère L, Sabbah M, Fontaine F, Queneau Y, Doutheau A.

Bioorg Med Chem Lett · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmcl.2010.06.081

Bibliografisk träff 2010-02-06

Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.

Prado-Prado FJ, García-Mera X, González-Díaz H.

Bioorg Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmc.2010.01.068

Bibliografisk träff 2010-01-14

Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration.

Abu Khalaf R, Abu Sheikha G, Bustanji Y, Taha MO.

Eur J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1016/j.ejmech.2009.12.070

Bibliografisk träff 2010-01-01

Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.

Fourches D, Barnes JC, Day NC, Bradley P, Reed JZ, Tropsha A.

Chem Res Toxicol · research-article; research support, u.s. gov't, non-p.h.s.; journal article; research support, n.i.h., extramural · DOI 10.1021/tx900326k

Bibliografisk träff 2009-11-14

Development of an in silico model for human skin permeation based on a Franz cell skin permeability assay.

Lee PH, Conradi R, Shanmugasundaram V.

Bioorg Med Chem Lett · journal article · DOI 10.1016/j.bmcl.2009.11.039

Bibliografisk träff 2009-09-06

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.

Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ.

Nat Chem Biol · research support, n.i.h., intramural; research-article; journal article; research support, n.i.h., extramural · DOI 10.1038/nchembio.215

Bibliografisk träff 2009-08-05

Structural determinants for histamine H(1) affinity, hERG affinity and QTc prolongation in a series of terfenadine analogs.

Aslanian R, Piwinski JJ, Zhu X, Priestley T, Sorota S, Du XY, Zhang XS, McLeod RL, West RE, Williams SM, Hey JA.

Bioorg Med Chem Lett · journal article · DOI 10.1016/j.bmcl.2009.07.047

Bibliografisk träff 2009-07-01

Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new binding mode for channel blockers.

Zachariae U, Giordanetto F, Leach AG.

J Med Chem · journal article · DOI 10.1021/jm900002x

Bibliografisk träff 2009-03-01

Docking model of drug binding to the human ether-à-go-go potassium channel guided by tandem dimer mutant patch-clamp data: a synergic approach.

Imai YN, Ryu S, Oiki S.

J Med Chem · journal article · DOI 10.1021/jm801236n

Bibliografisk träff 2008-11-28

GRIND-based 3D-QSAR and CoMFA to investigate topics dominated by hydrophobic interactions: the case of hERG K+ channel blockers.

Ermondi G, Visentin S, Caron G.

Eur J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1016/j.ejmech.2008.11.009

Bibliografisk träff 2008-09-13

Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1.

Ahlin G, Karlsson J, Pedersen JM, Gustavsson L, Larsson R, Matsson P, Norinder U, Bergström CA, Artursson P.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm8003152

Bibliografisk träff 2008-05-06

Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2).

Pedersen JM, Matsson P, Bergström CA, Norinder U, Hoogstraate J, Artursson P.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm7015683

Bibliografisk träff 2008-04-16

Support vector machines classification of hERG liabilities based on atom types.

Jia L, Sun H.

Bioorg Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmc.2008.04.028

Bibliografisk träff 2007-11-21

Identification of new functional inhibitors of acid sphingomyelinase using a structure-property-activity relation model.

Kornhuber J, Tripal P, Reichel M, Terfloth L, Bleich S, Wiltfang J, Gulbins E.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm070524a

Bibliografisk träff 2007-10-11

Poorly soluble marketed drugs display solvation limited solubility.

Bergström CA, Wassvik CM, Johansson K, Hubatsch I.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm0706416

Bibliografisk träff 2007-04-08

Chemical genetics reveals a complex functional ground state of neural stem cells.

Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB.

Nat Chem Biol · research support, non-u.s. gov't; journal article · DOI 10.1038/nchembio873

Bibliografisk träff 2006-08-22

Inhibitory effect of carboxylic acid group on hERG binding.

Zhu BY, Jia ZJ, Zhang P, Su T, Huang W, Goldman E, Tumas D, Kadambi V, Eddy P, Sinha U, Scarborough RM, Song Y.

Bioorg Med Chem Lett · journal article · DOI 10.1016/j.bmcl.2006.08.039

Bibliografisk träff 2006-05-07

Identifying off-target effects and hidden phenotypes of drugs in human cells.

MacDonald ML, Lamerdin J, Owens S, Keon BH, Bilter GK, Shang Z, Huang Z, Yu H, Dias J, Minami T, Michnick SW, Westwick JK.

Nat Chem Biol · journal article · DOI 10.1038/nchembio790

Bibliografisk träff 2006-05-02

Dipeptidyl nitriles as human dipeptidyl peptidase I inhibitors.

Bondebjerg J, Fuglsang H, Valeur KR, Pedersen J, Naerum L.

Bioorg Med Chem Lett · journal article · DOI 10.1016/j.bmcl.2006.01.102

Bibliografisk träff 2006-02-21

Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2.

Lafite P, Dijols S, Buisson D, Macherey AC, Zeldin DC, Dansette PM, Mansuy D.

Bioorg Med Chem Lett · research-article; journal article · DOI 10.1016/j.bmcl.2006.02.004

Bibliografisk träff 2005-09-01

Modeling K(m) values using electrotopological state: substrates for cytochrome P450 3A4-mediated metabolism.

Wang YH, Li Y, Li YH, Yang SL, Yang L.

Bioorg Med Chem Lett · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmcl.2005.06.015

Bibliografisk träff 2005-06-01

A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors.

Tobita M, Nishikawa T, Nagashima R.

Bioorg Med Chem Lett · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmcl.2005.03.080

Bibliografisk träff 2005-05-01

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).

Caron G, Ermondi G.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm048980b

Bibliografisk träff 2005-04-01

A pharmacophore hypothesis for P-glycoprotein substrate recognition using GRIND-based 3D-QSAR.

Cianchetta G, Singleton RW, Zhang M, Wildgoose M, Giesing D, Fravolini A, Cruciani G, Vaz RJ.

J Med Chem · journal article · DOI 10.1021/jm0491851

Bibliografisk träff 2005-03-01

A two-state homology model of the hERG K+ channel: application to ligand binding.

Rajamani R, Tounge BA, Li J, Reynolds CH.

Bioorg Med Chem Lett · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmcl.2005.01.008