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Publikationer i urvalet

37 träffar

Bibliografisk träff 2024-01-13

Identification and evaluation of small-molecule inhibitors against the dNTPase SAMHD1 via a comprehensive screening funnel.

Zhang SM, Paulin CBJ, Shu H, Yagüe-Capilla M, Michel M, Marttila P, Ortis F, Bwanika HC, Dirks C, Venkatram RP, Wiita E, Jemth AS, Almlöf I, Loseva O, Hormann FM, Koolmeister T, Linde E, Lee S, Llona-Minguez S, Haraldsson M, Axelsson H, Strömberg K, Homan EJ, Scobie M, Lundbäck T, Helleday T, Rudd SG.

iScience · research-article; journal article · DOI 10.1016/j.isci.2024.108907

Bibliografisk träff 2023-07-19

A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.

Sutherland JJ, Yonchev D, Fekete A, Urban L.

Nat Commun · research support, non-u.s. gov't; research-article; journal article · DOI 10.1038/s41467-023-40064-9

Bibliografisk träff 2013-11-19

Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.

Settimo L, Bellman K, Knegtel RM.

Pharm Res · comparative study; journal article · DOI 10.1007/s11095-013-1232-z

Bibliografisk träff 2012-09-07

Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification.

Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T.

Drug Metab Dispos · journal article · DOI 10.1124/dmd.112.047068

Bibliografisk träff 2011-03-12

QSAR-based permeability model for drug-like compounds.

Gozalbes R, Jacewicz M, Annand R, Tsaioun K, Pineda-Lucena A.

Bioorg Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmc.2011.03.011

Bibliografisk träff 2010-12-13

Measurement of unbound drug exposure in brain: modeling of pH partitioning explains diverging results between the brain slice and brain homogenate methods.

Fridén M, Bergström F, Wan H, Rehngren M, Ahlin G, Hammarlund-Udenaes M, Bredberg U.

Drug Metab Dispos · comparative study; journal article · DOI 10.1124/dmd.110.035998

Bibliografisk träff 2010-09-29

Importance of physicochemical properties for the design of new pesticides.

Akamatsu M.

J Agric Food Chem · journal article · DOI 10.1021/jf102525e

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 2010-01-01

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 2009-12-21

Neural computational prediction of oral drug absorption based on CODES 2D descriptors.

Guerra A, Campillo NE, Páez JA.

Eur J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1016/j.ejmech.2009.11.034

Bibliografisk träff 2009-10-01

Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids.

Fridén M, Winiwarter S, Jerndal G, Bengtsson O, Wan H, Bredberg U, Hammarlund-Udenaes M, Antonsson M.

J Med Chem · journal article · DOI 10.1021/jm901036q

Bibliografisk träff 2009-08-19

Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domain.

Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S.

Bioorg Med Chem · research support, non-u.s. gov't; research-article; journal article; research support, n.i.h., extramural · DOI 10.1016/j.bmc.2009.08.022

Bibliografisk träff 2009-05-01

Lipophilicity of basic drugs measured by hydrophilic interaction chromatography.

Bard B, Carrupt PA, Martel S.

J Med Chem · journal article · DOI 10.1021/jm9003945

Bibliografisk träff 2008-10-04

Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.

Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm800656v

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 2008-01-12

High-throughput log P determination by ultraperformance liquid chromatography: a convenient tool for medicinal chemists.

Henchoz Y, Guillarme D, Rudaz S, Veuthey JL, Carrupt PA.

J Med Chem · journal article · DOI 10.1021/jm7014809

Bibliografisk träff 2007-08-22

Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds.

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.

Bioorg Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmc.2007.07.050

Bibliografisk träff 2007-04-24

Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs.

Abraham MH, Ibrahim A, Acree WE.

Eur J Med Chem · journal article · DOI 10.1016/j.ejmech.2007.04.002

Bibliografisk träff 2007-03-16

QSAR study on permeability of hydrophobic compounds with artificial membranes.

Fujikawa M, Nakao K, Shimizu R, Akamatsu M.

Bioorg Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1016/j.bmc.2007.03.040

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 2004-08-01

[Drug-induced liver injury; fourteenth updated edition of the bibliographic database of liver injuries and related drugs].

Biour M, Ben Salem C, Chazouillères O, Grangé JD, Serfaty L, Poupon R.

Gastroenterol Clin Biol · bibliography; journal article · DOI 10.1016/s0399-8320(04)95062-2

Bibliografisk träff 2001-12-01

Cheminformatic models to predict binding affinities to human serum albumin.

Colmenarejo G, Alvarez-Pedraglio A, Lavandera JL.

J Med Chem · journal article · DOI 10.1021/jm010960b

Bibliografisk träff 2001-06-01

Experimental and computational screening models for the prediction of intestinal drug absorption.

Stenberg P, Norinder U, Luthman K, Artursson P.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm001101a

Bibliografisk träff 2000-10-01

Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties.

Ertl P, Rohde B, Selzer P.

J Med Chem · journal article · DOI 10.1021/jm000942e

Bibliografisk träff 2000-09-01

The organic cation transporter OCT2 mediates the uptake of beta-adrenoceptor antagonists across the apical membrane of renal LLC-PK(1) cell monolayers.

Dudley AJ, Bleasby K, Brown CD.

Br J Pharmacol · research support, non-u.s. gov't; research-article; journal article · DOI 10.1038/sj.bjp.0703518

Bibliografisk träff 2000-06-01

SPR biosensor studies of the direct interaction between 27 drugs and a liposome surface: correlation with fraction absorbed in humans.

Danelian E, Karlén A, Karlsson R, Winiwarter S, Hansson A, Löfâs S, Lennernäs H, Hämäläinen MD.

J Med Chem · journal article · DOI 10.1021/jm991156g

Bibliografisk träff 2000-06-01

QSAR model for drug human oral bioavailability.

Yoshida F, Topliss JG.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm0000564

Bibliografisk träff 1999-05-01

Molecular hashkeys: a novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules.

Ghuloum AM, Sage CR, Jain AN.

J Med Chem · journal article · DOI 10.1021/jm980527a

Bibliografisk träff 1998-12-01

Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors.

Palm K, Luthman K, Ungell AL, Strandlund G, Beigi F, Lundahl P, Artursson P.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm980313t

Bibliografisk träff 1996-01-01

Binding of arylpiperazines, (aryloxy)propanolamines, and tetrahydropyridylindoles to the 5-HT1A receptor: contribution of the molecular lipophilicity potential to three-dimensional quantitative structure-affinity relationship models.

Gaillard P, Carrupt PA, Testa B, Schambel P.

J Med Chem · research support, non-u.s. gov't; journal article · DOI 10.1021/jm950410b