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Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

PloS one, 2015-08, Vol.10 (8), p.e0135998-e0135998

2015

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Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

Journal of the American Chemical Society, 1995-07, Vol.117 (29), p.7769-7775

1995

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SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites

ChemMedChem, 2008-05, Vol.3 (5), p.821-832

2008

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Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors

Journal of medicinal chemistry, 2020-10, Vol.63 (20), p.11801-11808

2020

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Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement

Journal of chemical information and modeling, 2012-08, Vol.52 (8), p.2031-2043

2012

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A Flexible Approach to Induced Fit Docking

Journal of medicinal chemistry, 2007-12, Vol.50 (26), p.6507-6518

2007

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From Activity Cliffs to Target-Specific Scoring Models and Pharmacophore Hypotheses

ChemMedChem, 2011-09, Vol.6 (9), p.1630-1639

2011

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Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors

Journal of medicinal chemistry, 2019-07, Vol.62 (13), p.6391-6397

2019

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Fleksy: a flexible approach to induced fit docking

Journal of cheminformatics, 2010-05, Vol.2 (Suppl 1), p.O24-O24, Article O24

2010

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The European Lead Factory: Results from a decade of collaborative, public–private, drug discovery programs

Drug discovery today, 2024-03, Vol.29 (3), p.103886-103886, Article 103886

2024

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10th ICCS/GCC Conference: 40 Years of Cheminformatics

Journal of chemical information and modeling, 2015-06, Vol.55 (6), p.1087-1087

2015

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Structural Determinants for the Binding of Morphinan Agonists to the [mu]-Opioid Receptor

PloS one, 2015-08, Vol.10 (8)

2015

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The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids

Journal of computer-aided molecular design, 1996-12, Vol.10 (6), p.521-534

1996

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Flexible protein-ligand docking using the Fleksy protocol

Journal of computational chemistry, 2012-05, Vol.33 (12), p.1215-1217

2012

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The Quest for Bioisosteric Replacements

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.677-685

2006

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Cover Picture: From Activity Cliffs to Target-Specific Scoring Models and Pharmacophore Hypotheses (ChemMedChem 9/2011)

ChemMedChem, 2011-09, Vol.6 (9), p.1533-1533

2011

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Revisiting the Rule of Five on the Basis of Pharmacokinetic Data from Rat

ChemMedChem, 2011-11, Vol.6 (11), p.1967-1970

2011

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Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks

Angewandte Chemie (International ed.), 1996-01, Vol.34 (23-24), p.2674-2677

1996

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Efficacy and selectivity in flexible database docking

Proteins, structure, function, and bioinformatics, 1999-11, Vol.37 (3), p.334-345

1999

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Seventh International Conference on Chemical Structures June 5−9, 2005 Noordwijkerhout, The Netherlands

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.451-451

2006

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Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features

Journal of Chemical Information and Computer Sciences, 2000-03, Vol.40 (2), p.280-292

2000

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Die Bestimmung größter deckungsgleicher Teilstrukturen mit einem genetischen Algorithmus: Anwendung in der Syntheseplanung und zur strukturellen Analyse biologischer Aktivität

Angewandte Chemie, 1994-06, Vol.106 (11), p.1245-1248

1994

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Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

Journal of Chemical Information and Computer Sciences, 1996-11, Vol.36 (6), p.1205-1213

1996

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Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method

Journal of Chemical Information and Computer Sciences, 1998-03, Vol.38 (2), p.220-232

1998

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The Determination of Maximum Common Substructures by a Genetic Algorithm: Application in Synthesis Design and for the Structural Analysis of Biological Activity

Angewandte Chemie (International ed.), 1994-06, Vol.33 (11), p.1189-1192

1994

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Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites

Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors

Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement

A Flexible Approach to Induced Fit Docking

From Activity Cliffs to Target-Specific Scoring Models and Pharmacophore Hypotheses

Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors

Fleksy: a flexible approach to induced fit docking

The European Lead Factory: Results from a decade of collaborative, public–private, drug discovery programs

10th ICCS/GCC Conference: 40 Years of Cheminformatics

Structural Determinants for the Binding of Morphinan Agonists to the [mu]-Opioid Receptor

The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids

Flexible protein-ligand docking using the Fleksy protocol

The Quest for Bioisosteric Replacements

Cover Picture: From Activity Cliffs to Target-Specific Scoring Models and Pharmacophore Hypotheses (ChemMedChem 9/2011)

Revisiting the Rule of Five on the Basis of Pharmacokinetic Data from Rat

Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks

Efficacy and selectivity in flexible database docking

Seventh International Conference on Chemical Structures June 5−9, 2005 Noordwijkerhout, The Netherlands

Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features

Die Bestimmung größter deckungsgleicher Teilstrukturen mit einem genetischen Algorithmus: Anwendung in der Syntheseplanung und zur strukturellen Analyse biologischer Aktivität

Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method

The Determination of Maximum Common Substructures by a Genetic Algorithm: Application in Synthesis Design and for the Structural Analysis of Biological Activity

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