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The continuing commitment of MolMo Services to innovation is clear from the scientific output: our staff have published more than 50 papers on medicinal chemistry, computational techniques, and many other topics. They also appear as inventors on 20 worldwide patents in disease areas ranging from virology through neurology to oncology.

List of Publications:

book20px de Jonge MR, Vinkers HM, van Lenthe JH, Daeyaert F, Bush IJ, van Dam HJJ, Sherwood P, Guest MF
Ab Initio potential grid based docking: From High Performance Computing to In Silico Screening. 2007 Sep 18;940:168-178.
[DOI:10.1063/1.2793399]

book20px De Jonge MR, Koymans LMH, Guillemont JEG, Koul A, Andries A.
A computational model of the inhibition of Mycobacterium tuberculosis ATPase by a new drug candidate R207910.
PROTEINS: Structure, Function, and Bioinformatics. 2007 Mar 23;64(4):971-980. [PMID: 17387738]

book20px Daeyaert F, De Jonge MR, Koymans LMH, Vinkers HM
An ant algorithm for the conformational analysis of flexible molecules.
J Comput Chem. 2007 Jan 19;28(5):890-898.
[DOI: 10.1002/jcc.20595]

book20px Xu QS, Daeyaert F, Lewi PJ, Massart DL.
Studies of relationship between biological activities and HIV Reverse Transcriptase Inhibitors by Multivariate Adaptive Regression Splines with Curds and Whey.
Chemometrics and Intelligent Laboratory Systems. 2006 82:24-30.

book20px de Jonge MR, Koymans LM, Vinkers HM, Daeyaert FF, Heeres J, Lewi PJ, Janssen PA.
Structure based activity prediction of HIV-1 reverse transcriptase inhibitors.
J Med Chem. 2005 Mar 24;48(6):2176-83.
PMID: 15771460 [PubMed - indexed for MEDLINE]

book20px Boutton CW, De Bondt HL, De Jonge MR.
Genotype dependent QSAR for HIV-1 protease inhibition.
J Med Chem. 2005 Mar 24;48(6):2115-20.
PMID: 15771454 [PubMed - indexed for MEDLINE]

book20px 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 Bethune MP, Bettens E, Hertogs K, Wigerinck P, Timmerman P, Janssen PA.
Synthesis of novel diarylpyrimidine analogues and their antiviral activity against human immunodeficiency virus type 1.
J Med Chem. 2005 Mar 24;48(6):2072-9.
PMID: 15771449 [PubMed - indexed for MEDLINE]

book20px Verschueren WG, Dierynck I, Amssoms KI, Hu L, Boonants PM, Pille GM, Daeyaert FF, Hertogs K, Surleraux DL, Wigerinck PB.
Design and optimization of tricyclic phtalimide analogues as novel inhibitors of HIV-1 integrase.
J Med Chem. 2005 Mar 24;48(6):1930-40.
PMID: 15771437 [PubMed - indexed for MEDLINE]

book20px 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 Bethune MP, Azijn H, Pauwels R, Lewi PJ, Janssen PA.
Design, synthesis, and SAR of a novel pyrazinone series with non-nucleoside HIV-1 reverse transcriptase inhibitory activity.
J Med Chem. 2005 Mar 24;48(6):1910-8.
PMID: 15771435 [PubMed - indexed for MEDLINE]

book20px 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 Bethune 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.
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).
J Med Chem. 2005 Mar 24;48(6):1901-9. Review.
PMID: 15771434 [PubMed - indexed for MEDLINE]

book20px Lewi P, Arnold E, Andries K, Bohets H, Borghys H, Clark A, Daeyaert F, Das K, de Bethune 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.
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.
Drugs R D. 2004;5(5):245-57.
PMID: 15357624 [PubMed - in process]

book20px 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 Bethune MP, Boyer PL, Clark P, Hughes SH, Janssen PA, Arnold E.
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.
J Med Chem. 2004 May 6;47(10):2550-60.
PMID: 15115397 [PubMed - indexed for MEDLINE]

book20px Daszykowski M, Walczak B, Xu QS, Daeyaert F, de Jonge MR, Heeres J, Koymans LM, Lewi PJ, Vinkers HM, Janssen PA, Massart DL.
Classification and regression trees--studies of HIV reverse transcriptase inhibitors.
J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):716-26.
PMID: 15032554 [PubMed - indexed for MEDLINE]

book20px Daeyaert FFD, de Jonge MR, Heeres J, Koymans LMH, Lewi PJ, van den Broeck W, Vinkers HM.
Pareto optimal flexible alignment of molecules using a non-dominated sorting genetic algorithm.
Chemometrics and Intelligent Laboratory Systems. 2005 77:232-37.

Daeyaert F, de Jonge M, Heeres J, Koymans L, Lewi P, Vinkers MH, Janssen PA.
A pharmacophore docking algorithm and its application to the cross-docking of 18 HIV-NNRTI's in their binding pockets.
Proteins. 2004 Feb 15;54(3):526-33.
PMID: 14748000 [PubMed - indexed for MEDLINE]

Daeyaert FFD, Vinkers HM, de Jonge MR, Heeres J, Koymans LMH, Lewi PJ, Janssen PAJ.
Ligand-based Computation of HIV-1 Integrase Inhibition Strength within a Series of beta-ketoamide Derivatives.
Internet Electron. J. Mol. Des. 2004 3:528-43.

Xu QS, Daszykowski M, Walczak B, Daeyaert FFD, de Jonge MR, Heeres J, Koymans LMH, Lewi PJ, Vinkers HM, Janssen PAJ, Massart DL.
Multivariate adaptive regression splines - studies of HIV reverse transcriptase inhibitors.
Chemometrics and Intelligent Laboratory Systems. 2004 72:27-34.

Vinkers HM, de Jonge MR, Daeyaert ED, Heeres J, Koymans LM, van Lenthe JH, Lewi PJ, Timmerman H, Janssen PA.
Inhibition and substrate recognition--a computational approach applied to HIV protease.
J Comput Aided Mol Des. 2003 Sep;17(9):567-81.
PMID: 14713189 [PubMed - indexed for MEDLINE]

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 Bethune MP, Pauwels R, Andries K, Kukla M, Ludovici D, De Corte B, Kavash R, Ho C.
On the detection of multiple-binding modes of ligands to proteins, from biological, structural, and modeling data.
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 [PubMed - indexed for MEDLINE]

Vinkers HM, de Jonge MR, Daeyaert FF, Heeres J, Koymans LM, van Lenthe JH, Lewi PJ, Timmerman H, Van Aken K, Janssen PA.
SYNOPSIS: SYNthesize and OPtimize System in Silico.
J Med Chem. 2003 Jun 19;46(13):2765-73.
PMID: 12801239 [PubMed - indexed for MEDLINE]

Lisitsa AV, Gusev SA, Karuzina II, Archakov AI, Koymans L.
Cytochrome P450 database.
SAR QSAR Environ Res. 2001;12(4):359-66.
PMID: 11769119 [PubMed - indexed for MEDLINE]

Ludovici DW, De Corte BL, Kukla MJ, Ye H, Ho CY, Lichtenstein MA, Kavash RW, Andries K, de Bethune 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.
Evolution of anti-HIV drug candidates. Part 3: Diarylpyrimidine (DAPY) analogues.
Bioorg Med Chem Lett. 2001 Sep 3;11(17):2235-9.
PMID: 11527705 [PubMed - indexed for MEDLINE]

Ludovici DW, Kavash RW, Kukla MJ, Ho CY, Ye H, De Corte BL, Andries K, de Bethune 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.
Evolution of anti-HIV drug candidates. Part 2: Diaryltriazine (DATA) analogues.
Bioorg Med Chem Lett. 2001 Sep 3;11(17):2229-34.
PMID: 11527704 [PubMed - indexed for MEDLINE]

Marichal P, Koymans L, Willemsens S, Bellens D, Verhasselt P, Luyten W, Borgers M, Ramaekers FC, Odds FC, Bossche HV.
Contribution of mutations in the cytochrome P450 14alpha-demethylase (Erg11p, Cyp51p) to azole resistance in Candida albicans.
Microbiology. 1999 Oct;145 ( Pt 10):2701-13.
PMID: 10537192 [PubMed - indexed for MEDLINE]

Reijmers TH, Wehrens R, Daeyaert FD, Lewi PJ, Buydens LM.
Using genetic algorithms for the construction of phylogenetic trees: application to G-protein coupled receptor sequences.
Biosystems. 1999 Jan;49(1):31-43.
PMID: 10091971 [PubMed - indexed for MEDLINE]

Vanden Bossche H, Koymans L.
Cytochromes P450 in fungi.
Mycoses. 1998;41 Suppl 1:32-8. Review.
PMID: 9717384 [PubMed - indexed for MEDLINE]

Daeyaert F, Moereels H, Lewi PJ.
Classification and identification of proteins by means of common and specific amino acid n-tuples in unaligned sequences.
Comput Methods Programs Biomed. 1998 Jun;56(3):221-33.
PMID: 9725648 [PubMed - indexed for MEDLINE]

de Groot MJ, Havenith RW, Vinkers HM, Zwaans R, Vermeulen NP, van Lenthe JH.
Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s.
J Comput Aided Mol Des. 1998 Mar;12(2):183-93.
PMID: 9690176 [PubMed - indexed for MEDLINE]

Sanglard D, Ischer F, Koymans L, Bille J.
Amino acid substitutions in the cytochrome P-450 lanosterol 14alpha-demethylase (CYP51A1) from azole-resistant Candida albicans clinical isolates contribute to resistance to azole antifungal agents.
Antimicrob Agents Chemother. 1998 Feb;42(2):241-53.
PMID: 9527767 [PubMed - indexed for MEDLINE]

Moereels H, Lewi PJ, Koymans LM, Janssen PA.
The alpha and omega of G protein-coupled receptors. A novel method for classification.
Ann N Y Acad Sci. 1997 May 30;812:147-8. Review. No abstract available.
PMID: 9186728 [PubMed - indexed for MEDLINE]

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.
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.
J Mol Biol. 1996 Dec 20;264(5):1085-100.
PMID: 9000632 [PubMed - indexed for MEDLINE]

Commandeur JN, King LJ, Koymans L, Vermeulen NP.
Bioactivation of S-(2,2-dihalo-1,1-difluoroethyl)-L-cysteines and S-(trihalovinyl)-L-cysteines by cysteine S-conjugate beta-lyase: indications for formation of both thionoacylating species and thiiranes as reactive intermediates.
Chem Res Toxicol. 1996 Oct-Nov;9(7):1092-102.
PMID: 8902263 [PubMed - indexed for MEDLINE]

Nelson DR, Koymans L, Kamataki T, Stegeman JJ, Feyereisen R, Waxman DJ, Waterman MR, Gotoh O, Coon MJ, Estabrook RW, Gunsalus IC, Nebert DW.
P450 superfamily: update on new sequences, gene mapping, accession numbers and nomenclature.
Pharmacogenetics. 1996 Feb;6(1):1-42. Review.
PMID: 8845856 [PubMed - indexed for MEDLINE]

Moereels H, Lewi PJ, Daeyaert F, Schenck E, Janssen PA.
The alpha and omega of G-protein coupled receptors: a novel method for classification. Part 2. Bin classification.
Receptors Channels. 1997;5(3-4):139-48.
PMID: 9606718 [PubMed - indexed for MEDLINE]

Moereels H, Lewi PJ, Koymans LM, Janssen PA.
The alpha and omega of G-protein coupled receptors: a novel method for classification. Part 1.
Receptors Channels. 1996;4(1):19-30.
PMID: 8723644 [PubMed - indexed for MEDLINE]

Kroeger Smith MB, Rouzer CA, Taneyhill LA, Smith NA, Hughes SH, Boyer PL, Janssen PA, Moereels H, Koymans L, Arnold E, et al.
Molecular modeling studies of HIV-1 reverse transcriptase nonnucleoside inhibitors: total energy of complexation as a predictor of drug placement and activity.
Protein Sci. 1995 Oct;4(10):2203-22.
PMID: 8535257 [PubMed - indexed for MEDLINE]

Koymans LM, Moereels H, Vanden Bossche H.
A molecular model for the interaction between vorozole and other non-steroidal inhibitors and human cytochrome P450 19 (P450 aromatase).
J Steroid Biochem Mol Biol. 1995 Jun;53(1-6):191-7.
PMID: 7626453 [PubMed - indexed for MEDLINE]

Ding J, Das K, Moereels H, Koymans L, Andries K, Janssen PA, Hughes SH, Arnold E.
Structure of HIV-1 RT/TIBO R 86183 complex reveals similarity in the binding of diverse nonnucleoside inhibitors.
Nat Struct Biol. 1995 May;2(5):407-15.
PMID: 7545077 [PubMed - indexed for MEDLINE]

Vanden Bossche H, Koymans L, Moereels H.
P450 inhibitors of use in medical treatment: focus on mechanisms of action.
Pharmacol Ther. 1995;67(1):79-100. Review.
PMID: 7494862 [PubMed - indexed for MEDLINE]

Vanden Bossche HV, Moereels H, Koymans LM.
Aromatase inhibitors--mechanisms for non-steroidal inhibitors.
Breast Cancer Res Treat. 1994;30(1):43-55. Review.
PMID: 7949204 [PubMed - indexed for MEDLINE]

van Acker SA, Koymans LM, Bast A.
Molecular pharmacology of vitamin E: structural aspects of antioxidant activity.
Free Radic Biol Med. 1993 Sep;15(3):311-28. Review.
PMID: 8406131 [PubMed - indexed for MEDLINE]

Koymans LM, Vermeulen NP, Baarslag A, Donne-Op den Kelder GM.
A preliminary 3D model for cytochrome P450 2D6 constructed by homology model building.
J Comput Aided Mol Des. 1993 Jun;7(3):281-9.
PMID: 8377025 [PubMed - indexed for MEDLINE]

Koymans L, Donne-Op den Kelder GM, te Koppele JM, Vermeulen NP.
Generalized cytochrome P450-mediated oxidation and oxygenation reactions in aromatic substrates with activated N-H, O-H, C-H, or S-H substituents.
Xenobiotica. 1993 Jun;23(6):633-48. Review.
PMID: 8212737 [PubMed - indexed for MEDLINE]

Koymans LM.
Computational chemistry in biotransformational and toxicological research. Mechanisms of oxidation by and active site structure of cytochromes P-450.
Pharm World Sci. 1993 Apr 23;15(2):86-8. No abstract available.
PMID: 8490590 [PubMed - indexed for MEDLINE]

Koymans L, Donne-op den Kelder GM, Koppele Te JM, Vermeulen NP.
Cytochromes P450: their active-site structure and mechanism of oxidation.
Drug Metab Rev. 1993;25(3):325-87. Review. No abstract available.
PMID: 8404461 [PubMed - indexed for MEDLINE]

Koymans L, Vermeulen NP, van Acker SA, te Koppele JM, Heykants JJ, Lavrijsen K, Meuldermans W, Donne-Op den Kelder GM.
A predictive model for substrates of cytochrome P450-debrisoquine (2D6).
Chem Res Toxicol. 1992 Mar-Apr;5(2):211-9.
PMID: 1379482 [PubMed - indexed for MEDLINE]

Koymans L, Van Lenthe JH, Donne-op Den Kelder GM, Vermeulen NP.
Mechanisms of activation of phenacetin to reactive metabolites by cytochrome P-450: a theoretical study involving radical intermediates.
Mol Pharmacol. 1990 Mar;37(3):452-60.
PMID: 2314392 [PubMed - indexed for MEDLINE]

Koymans L, van Lenthe JH, van de Straat R, Donne-Op den Kelder GM, Vermeulen NP.
A theoretical study on the metabolic activation of paracetamol by cytochrome P-450: indications for a uniform oxidation mechanism.
Chem Res Toxicol. 1989 Jan-Feb;2(1):60-6.
PMID: 2519233 [PubMed - indexed for MEDLINE]