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Items: 38

1.

Improving QSAR models for the biological activity of HIV Reverse Transcriptase inhibitors: Aspects of outlier detection and uninformative variable elimination.

Daszykowski M, Stanimirova I, Walczak B, Daeyaert F, de Jonge MR, Heeres J, Koymans LM, Lewi PJ, Vinkers HM, Janssen PA, Massart DL.

Talanta. 2005 Nov 15;68(1):54-60. doi: 10.1016/j.talanta.2005.04.071. Epub 2005 Jun 17.

PMID:
18970284
2.

A computational model of the inhibition of Mycobacterium tuberculosis ATPase by a new drug candidate R207910.

de Jonge MR, Koymans LH, Guillemont JE, Koul A, Andries K.

Proteins. 2007 Jun 1;67(4):971-80.

PMID:
17387738
3.

An ant algorithm for the conformational analysis of flexible molecules.

Daeyaert F, De Jonge M, Koymans L, Vinkers M.

J Comput Chem. 2007 Apr 15;28(5):890-8.

PMID:
17238172
4.

Structure based activity prediction of HIV-1 reverse transcriptase inhibitors.

de Jonge MR, Koymans LM, Vinkers HM, Daeyaert FF, Heeres J, Lewi PJ, Janssen PA.

J Med Chem. 2005 Mar 24;48(6):2176-83.

PMID:
15771460
5.

Synthesis of novel diarylpyrimidine analogues and their antiviral activity against human immunodeficiency virus type 1.

Guillemont J, Pasquier E, Palandjian P, Vernier D, Gaurrand S, Lewi PJ, Heeres J, de Jonge MR, Koymans LM, Daeyaert FF, Vinkers MH, Arnold E, Das K, Pauwels R, Andries K, de Béthune MP, Bettens E, Hertogs K, Wigerinck P, Timmerman P, Janssen PA.

J Med Chem. 2005 Mar 24;48(6):2072-9.

PMID:
15771449
6.

Design, synthesis, and SAR of a novel pyrazinone series with non-nucleoside HIV-1 reverse transcriptase inhibitory activity.

Heeres J, de Jonge MR, Koymans LM, Daeyaert FF, Vinkers M, Van Aken KJ, Arnold E, Das K, Kilonda A, Hoornaert GJ, Compernolle F, Cegla M, Azzam RA, Andries K, de Béthune MP, Azijn H, Pauwels R, Lewi PJ, Janssen PA.

J Med Chem. 2005 Mar 24;48(6):1910-8.

PMID:
15771435
7.

In search of a novel anti-HIV drug: multidisciplinary coordination in the discovery of 4-[[4-[[4-[(1E)-2-cyanoethenyl]-2,6-dimethylphenyl]amino]-2- pyrimidinyl]amino]benzonitrile (R278474, rilpivirine).

Janssen PA, Lewi PJ, Arnold E, Daeyaert F, de Jonge M, Heeres J, Koymans L, Vinkers M, Guillemont J, Pasquier E, Kukla M, Ludovici D, Andries K, de Béthune MP, Pauwels R, Das K, Clark AD Jr, Frenkel YV, Hughes SH, Medaer B, De Knaep F, Bohets H, De Clerck F, Lampo A, Williams P, Stoffels P.

J Med Chem. 2005 Mar 24;48(6):1901-9. Review.

PMID:
15771434
8.

Correlations between factors determining the pharmacokinetics and antiviral activity of HIV-1 non-nucleoside reverse transcriptase inhibitors of the diaryltriazine and diarylpyrimidine classes of compounds.

Lewi P, Arnold E, Andries K, Bohets H, Borghys H, Clark A, Daeyaert F, Das K, de Béthune MP, de Jonge M, Heeres J, Koymans L, Leempoels J, Peeters J, Timmerman P, Van den Broeck W, Vanhoutte F, Van't Klooster G, Vinkers M, Volovik Y, Janssen PA.

Drugs R D. 2004;5(5):245-57.

PMID:
15357624
9.

Roles of conformational and positional adaptability in structure-based design of TMC125-R165335 (etravirine) and related non-nucleoside reverse transcriptase inhibitors that are highly potent and effective against wild-type and drug-resistant HIV-1 variants.

Das K, Clark AD Jr, Lewi PJ, Heeres J, De Jonge MR, Koymans LM, Vinkers HM, Daeyaert F, Ludovici DW, Kukla MJ, De Corte B, Kavash RW, Ho CY, Ye H, Lichtenstein MA, Andries K, Pauwels R, De Béthune MP, Boyer PL, Clark P, Hughes SH, Janssen PA, Arnold E.

J Med Chem. 2004 May 6;47(10):2550-60.

PMID:
15115397
10.

Classification and regression trees--studies of HIV reverse transcriptase inhibitors.

Daszykowski M, Walczak B, Xu QS, Daeyaert F, de Jonge MR, Heeres J, Koymans LM, Lewi PJ, Vinkers HM, Janssen PA, Massart DL.

J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):716-26.

PMID:
15032554
11.

A pharmacophore docking algorithm and its application to the cross-docking of 18 HIV-NNRTI's in their binding pockets.

Daeyaert F, de Jonge M, Heeres J, Koymans L, Lewi P, Vinkers MH, Janssen PA.

Proteins. 2004 Feb 15;54(3):526-33.

PMID:
14748000
12.

Inhibition and substrate recognition--a computational approach applied to HIV protease.

Vinkers HM, de Jonge MR, Daeyaert ED, Heeres J, Koymans LM, van Lenthe JH, Lewi PJ, Timmerman H, Janssen PA.

J Comput Aided Mol Des. 2003 Sep;17(9):567-81.

PMID:
14713189
13.

On the detection of multiple-binding modes of ligands to proteins, from biological, structural, and modeling data.

Lewi PJ, de Jonge M, Daeyaert F, Koymans L, Vinkers M, Heeres J, Janssen PA, Arnold E, Das K, Clark AD Jr, Hughes SH, Boyer PL, de Béthune MP, Pauwels R, Andries K, Kukla M, Ludovici D, De Corte B, Kavash R, Ho C.

J Comput Aided Mol Des. 2003 Feb-Apr;17(2-4):129-34. Erratum in: J Comput Aided Mol Des. 2003 May-Jun;17(5-6):398. Lewis PJ [corrected to Lewi PJ].

PMID:
13677481
14.

SYNOPSIS: SYNthesize and OPtimize System in Silico.

Vinkers HM, de Jonge MR, Daeyaert FF, Heeres J, Koymans LM, van Lenthe JH, Lewi PJ, Timmerman H, Van Aken K, Janssen PA.

J Med Chem. 2003 Jun 19;46(13):2765-73.

PMID:
12801239
15.

Cytochrome P450 database.

Lisitsa AV, Gusev SA, Karuzina II, Archakov AI, Koymans L.

SAR QSAR Environ Res. 2001;12(4):359-66.

PMID:
11769119
16.

Evolution of anti-HIV drug candidates. Part 3: Diarylpyrimidine (DAPY) analogues.

Ludovici DW, De Corte BL, Kukla MJ, Ye H, Ho CY, Lichtenstein MA, Kavash RW, Andries K, de Béthune MP, Azijn H, Pauwels R, Lewi PJ, Heeres J, Koymans LM, de Jonge MR, Van Aken KJ, Daeyaert FF, Das K, Arnold E, Janssen PA.

Bioorg Med Chem Lett. 2001 Sep 3;11(17):2235-9.

PMID:
11527705
17.

Evolution of anti-HIV drug candidates. Part 2: Diaryltriazine (DATA) analogues.

Ludovici DW, Kavash RW, Kukla MJ, Ho CY, Ye H, De Corte BL, Andries K, de Béthune MP, Azijn H, Pauwels R, Moereels HE, Heeres J, Koymans LM, de Jonge MR, Van Aken KJ, Daeyaert FF, Lewi PJ, Das K, Arnold E, Janssen PA.

Bioorg Med Chem Lett. 2001 Sep 3;11(17):2229-34.

PMID:
11527704
18.

Contribution of mutations in the cytochrome P450 14alpha-demethylase (Erg11p, Cyp51p) to azole resistance in Candida albicans.

Marichal P, Koymans L, Willemsens S, Bellens D, Verhasselt P, Luyten W, Borgers M, Ramaekers FCS, Odds FC, Vanden Bossche H.

Microbiology. 1999 Oct;145 ( Pt 10):2701-2713. doi: 10.1099/00221287-145-10-2701.

PMID:
10537192
19.

Cytochromes P450 in fungi.

Vanden Bossche H, Koymans L.

Mycoses. 1998;41 Suppl 1:32-8. Review.

PMID:
9717384
21.

The alpha and omega of G protein-coupled receptors. A novel method for classification.

Moereels H, Lewi PJ, Koymans LM, Janssen PA.

Ann N Y Acad Sci. 1997 May 30;812:147-8. Review. No abstract available.

PMID:
9186728
22.

Crystal structures of 8-Cl and 9-Cl TIBO complexed with wild-type HIV-1 RT and 8-Cl TIBO complexed with the Tyr181Cys HIV-1 RT drug-resistant mutant.

Das K, Ding J, Hsiou Y, Clark AD Jr, Moereels H, Koymans L, Andries K, Pauwels R, Janssen PA, Boyer PL, Clark P, Smith RH Jr, Kroeger Smith MB, Michejda CJ, Hughes SH, Arnold E.

J Mol Biol. 1996 Dec 20;264(5):1085-100.

PMID:
9000632
24.

P450 superfamily: update on new sequences, gene mapping, accession numbers and nomenclature.

Nelson DR, Koymans L, Kamataki T, Stegeman JJ, Feyereisen R, Waxman DJ, Waterman MR, Gotoh O, Coon MJ, Estabrook RW, Gunsalus IC, Nebert DW.

Pharmacogenetics. 1996 Feb;6(1):1-42. Review.

PMID:
8845856
25.

The alpha and omega of G-protein coupled receptors: a novel method for classification. Part 1.

Moereels H, Lewi PJ, Koymans LM, Janssen PA.

Receptors Channels. 1996;4(1):19-30.

PMID:
8723644
26.

Molecular modeling studies of HIV-1 reverse transcriptase nonnucleoside inhibitors: total energy of complexation as a predictor of drug placement and activity.

Kroeger Smith MB, Rouzer CA, Taneyhill LA, Smith NA, Hughes SH, Boyer PL, Janssen PA, Moereels H, Koymans L, Arnold E, et al.

Protein Sci. 1995 Oct;4(10):2203-22.

27.

A molecular model for the interaction between vorozole and other non-steroidal inhibitors and human cytochrome P450 19 (P450 aromatase).

Koymans LM, Moereels H, Vanden Bossche H.

J Steroid Biochem Mol Biol. 1995 Jun;53(1-6):191-7.

PMID:
7626453
28.

Structure of HIV-1 RT/TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside inhibitors.

Ding J, Das K, Moereels H, Koymans L, Andries K, Janssen PA, Hughes SH, Arnold E.

Nat Struct Biol. 1995 May;2(5):407-15.

PMID:
7545077
29.

P450 inhibitors of use in medical treatment: focus on mechanisms of action.

Vanden Bossche H, Koymans L, Moereels H.

Pharmacol Ther. 1995;67(1):79-100. Review.

PMID:
7494862
30.

Aromatase inhibitors--mechanisms for non-steroidal inhibitors.

Vanden Bossche HV, Moereels H, Koymans LM.

Breast Cancer Res Treat. 1994;30(1):43-55. Review.

PMID:
7949204
31.

Molecular pharmacology of vitamin E: structural aspects of antioxidant activity.

van Acker SA, Koymans LM, Bast A.

Free Radic Biol Med. 1993 Sep;15(3):311-28. Review.

PMID:
8406131
32.

A preliminary 3D model for cytochrome P450 2D6 constructed by homology model building.

Koymans LM, Vermeulen NP, Baarslag A, Donné-Op den Kelder GM.

J Comput Aided Mol Des. 1993 Jun;7(3):281-9.

PMID:
8377025
33.

Generalized cytochrome P450-mediated oxidation and oxygenation reactions in aromatic substrates with activated N-H, O-H, C-H, or S-H substituents.

Koymans L, Donné-Op den Kelder GM, te Koppele JM, Vermeulen NP.

Xenobiotica. 1993 Jun;23(6):633-48. Review.

PMID:
8212737
34.
35.

Cytochromes P450: their active-site structure and mechanism of oxidation.

Koymans L, Donné-op den Kelder GM, Koppele Te JM, Vermeulen NP.

Drug Metab Rev. 1993;25(3):325-87. Review. No abstract available.

PMID:
8404461
36.

A predictive model for substrates of cytochrome P450-debrisoquine (2D6).

Koymans L, Vermeulen NP, van Acker SA, te Koppele JM, Heykants JJ, Lavrijsen K, Meuldermans W, Donné-Op den Kelder GM.

Chem Res Toxicol. 1992 Mar-Apr;5(2):211-9.

PMID:
1379482
37.

Mechanisms of activation of phenacetin to reactive metabolites by cytochrome P-450: a theoretical study involving radical intermediates.

Koymans L, Van Lenthe JH, Donné-op Den Kelder GM, Vermeulen NP.

Mol Pharmacol. 1990 Mar;37(3):452-60.

PMID:
2314392
38.

A theoretical study on the metabolic activation of paracetamol by cytochrome P-450: indications for a uniform oxidation mechanism.

Koymans L, van Lenthe JH, van de Straat R, Donné-Op den Kelder GM, Vermeulen NP.

Chem Res Toxicol. 1989 Jan-Feb;2(1):60-6.

PMID:
2519233

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