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

Proteins, structure, function, and bioinformatics, 2007-06, Vol.67 (4), p.971-980

2007

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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)

Journal of medicinal chemistry, 2005-03, Vol.48 (6), p.1901-1909

2005

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Amino Acid Substitutions in the Cytochrome P-450 Lanosterol 14α-Demethylase (CYP51A1) from Azole-Resistant Candida albicans Clinical Isolates Contribute to Resistance to Azole Antifungal Agents

Antimicrobial Agents and Chemotherapy, 1998-02, Vol.42 (2), p.241-253

1998

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

Nature structural & molecular biology, 1995-05, Vol.2 (5), p.407-415

1995

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P450 inhibitors of use in medical treatment: Focus on mechanisms of action

Pharmacology & therapeutics (Oxford), 1995, Vol.67 (1), p.79-100

1995

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Molecular pharmacology of vitamin E: Structural aspects of antioxidant activity

Free Radical Biology and Medicine, 1993-09, Vol.15 (3), p.311-328

1993

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Aromatase inhibitors--mechanisms for non-steroidal inhibitors

Breast cancer research and treatment, 1994, Vol.30 (1), p.43-55

1994

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

Microbiology (Society for General Microbiology), 1999-10, Vol.145 (10), p.2701-2713

1999

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

Journal of computer-aided molecular design, 1993-06, Vol.7 (3), p.281-289

1993

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

Journal of steroid biochemistry and molecular biology, 1995-06, Vol.53 (1), p.191-197

1995

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An ant algorithm for the conformational analysis of flexible molecules

Journal of computational chemistry, 2007-04, Vol.28 (5), p.890-898

2007

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

Proteins, structure, function, and bioinformatics, 2004-02, Vol.54 (3), p.526-533

2004

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

Annals of the New York Academy of Sciences, 1997-05, Vol.812 (1), p.147-148

1997

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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

Journal of molecular biology, 1996-12, Vol.264 (5), p.1085-1100

1996

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

Journal of computer-aided molecular design, 2003-02, Vol.17 (2-4), p.129-134

2003

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

Protein science, 1995-10, Vol.4 (10), p.2203-2222

1995

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

Chemical research in toxicology, 1992-03, Vol.5 (2), p.211-219

1992

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Computational chemistry in biotransformational and toxicological research. Mechanisms of oxidation by and active site structure of cytochromes P-450

Pharmacy world and science, 1993-04, Vol.15 (2), p.86-88

Koymans, L M

1993

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Inventory of the cytochrome P450 superfamily

Journal of molecular modeling, 2001-01, Vol.7 (5), p.140-142

2001

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Bioactivation of S-(2,2-Dihalo-1,1-difluoroethyl)-l- cysteines and S-(Trihalovinyl)-l-cysteines by Cysteine S-Conjugate β-Lyase: Indications for Formation of both Thionoacylating Species and Thiiranes as Reactive Intermediates

Chemical research in toxicology, 1996-10, Vol.9 (7), p.1092-1102

1996

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The α and ω of G Protein-Coupled Receptors

Annals of the New York Academy of Sciences, 1997-05, Vol.812 (1), p.147-148

1997

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

Microbiology (Society for General Microbiology), 1999-10, Vol.145 ( Pt 10), p.2701

1999

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Homology model-building studies of human thrombin: Optimisation of modelling protocol and comparison with X-ray structure

Recueil des Travaux Chimiques des Pays-Bas, 1993, Vol.112 (2), p.161-168

1993

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

Pharmacogenetics (London), 1996-02, Vol.6 (1), p.1-42

1996

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

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)

Amino Acid Substitutions in the Cytochrome P-450 Lanosterol 14α-Demethylase (CYP51A1) from Azole-Resistant Candida albicans Clinical Isolates Contribute to Resistance to Azole Antifungal Agents

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

P450 inhibitors of use in medical treatment: Focus on mechanisms of action

Molecular pharmacology of vitamin E: Structural aspects of antioxidant activity

Aromatase inhibitors--mechanisms for non-steroidal inhibitors

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

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

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

An ant algorithm for the conformational analysis of flexible molecules

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

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

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

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

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

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

Computational chemistry in biotransformational and toxicological research. Mechanisms of oxidation by and active site structure of cytochromes P-450

Inventory of the cytochrome P450 superfamily

Bioactivation of S-(2,2-Dihalo-1,1-difluoroethyl)-l- cysteines and S-(Trihalovinyl)-l-cysteines by Cysteine S-Conjugate β-Lyase: Indications for Formation of both Thionoacylating Species and Thiiranes as Reactive Intermediates

The α and ω of G Protein-Coupled Receptors

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

Homology model-building studies of human thrombin: Optimisation of modelling protocol and comparison with X-ray structure

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

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

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