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Applying thermodynamic profiling in lead finding and optimization

Nature reviews. Drug discovery, 2015-02, Vol.14 (2), p.95-110

Klebe, Gerhard

2015

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Virtual ligand screening: strategies, perspectives and limitations

Drug discovery today, 2006-07, Vol.11 (13), p.580-594

Klebe, Gerhard

2006

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DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes

Journal of chemical information and modeling, 2011-10, Vol.51 (10), p.2731-2745

2011

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Adding calorimetric data to decision making in lead discovery: a hot tip

Nature reviews. Drug discovery, 2010-01, Vol.9 (1), p.23-27

2010

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Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

Angewandte Chemie (International ed.), 2002-08, Vol.41 (15), p.2644-2676

2002

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Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes

Nature communications, 2018-09, Vol.9 (1), p.3559-15, Article 3559

2018

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fconv: format conversion, manipulation and feature computation of molecular data

Bioinformatics, 2011-04, Vol.27 (7), p.1021-1022

2011

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Role of Water Molecules in Protein–Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics

Journal of chemical information and modeling, 2020-03, Vol.60 (3), p.1818-1832

2020

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Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

Angewandte Chemie (International ed.), 2013-02, Vol.52 (6), p.1822-1828

International ed. in English, 2013

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Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect

Journal of medicinal chemistry, 2012-07, Vol.55 (13), p.6094-6110

2012

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A New Method to Detect Related Function Among Proteins Independent of Sequence and Fold Homology

Journal of molecular biology, 2002-10, Vol.323 (2), p.387-406

2002

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Broad-scale analysis of thermodynamic signatures in medicinal chemistry: are enthalpy-favored binders the better development option?

Drug discovery today, 2019-04, Vol.24 (4), p.943-948

Klebe, Gerhard

2019

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Successful Virtual Screening for a Submicromolar Antagonist of the Neurokinin-1 Receptor Based on a Ligand-Supported Homology Model

Journal of medicinal chemistry, 2004-10, Vol.47 (22), p.5381-5392

2004

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Drug Design: Methodology, Concepts, and Mode-Of-Action

Klebe, Gerhard

2013, 2013

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Knowledge-based scoring function to predict protein-ligand interactions

Journal of molecular biology, 2000-01, Vol.295 (2), p.337-356

2000

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Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants

Angewandte Chemie (International ed.), 2013-11, Vol.52 (45), p.11930-11934

2013

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Impact of Surface Water Layers on Protein–Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?

Journal of chemical information and modeling, 2016-01, Vol.56 (1), p.223-233

2016

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Assessing Scoring Functions for Protein−Ligand Interactions

Journal of medicinal chemistry, 2004-06, Vol.47 (12), p.3032-3047

2004

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High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits

Structure (London), 2016-08, Vol.24 (8), p.1398-1409

2016

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More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin

Journal of molecular biology, 2009-07, Vol.390 (1), p.56-69

2009

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Molecular Docking Screens Using Comparative Models of Proteins

Journal of chemical information and modeling, 2009-11, Vol.49 (11), p.2512-2527

2009

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A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II

Biomolecules (Basel, Switzerland), 2020-03, Vol.10 (4), p.518

2020

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Targeting the Blind Spot of Polycationic Nanocarrier-Based siRNA Delivery

ACS nano, 2012-11, Vol.6 (11), p.9447-9454

2012

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Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition

Journal of medicinal chemistry, 2004-01, Vol.47 (3), p.550-557

2004

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Protoplast Swelling and Hypocotyl Growth Depend on Different Auxin Signaling Pathways

Plant physiology (Bethesda), 2017-10, Vol.175 (2), p.982-994

2017

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Applying thermodynamic profiling in lead finding and optimization

Virtual ligand screening: strategies, perspectives and limitations

DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes

Adding calorimetric data to decision making in lead discovery: a hot tip

Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes

fconv: format conversion, manipulation and feature computation of molecular data

Role of Water Molecules in Protein–Ligand Dissociation and Selectivity Discrimination: Analysis of the Mechanisms and Kinetics of Biomolecular Solvation Using Molecular Dynamics

Dissecting the Hydrophobic Effect on the Molecular Level: The Role of Water, Enthalpy, and Entropy in Ligand Binding to Thermolysin

Ligand Binding Stepwise Disrupts Water Network in Thrombin: Enthalpic and Entropic Changes Reveal Classical Hydrophobic Effect

A New Method to Detect Related Function Among Proteins Independent of Sequence and Fold Homology

Broad-scale analysis of thermodynamic signatures in medicinal chemistry: are enthalpy-favored binders the better development option?

Successful Virtual Screening for a Submicromolar Antagonist of the Neurokinin-1 Receptor Based on a Ligand-Supported Homology Model

Drug Design: Methodology, Concepts, and Mode-Of-Action

Knowledge-based scoring function to predict protein-ligand interactions

Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants

Impact of Surface Water Layers on Protein–Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?

Assessing Scoring Functions for Protein−Ligand Interactions

High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits

More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin

Molecular Docking Screens Using Comparative Models of Proteins

A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II

Targeting the Blind Spot of Polycationic Nanocarrier-Based siRNA Delivery

Unexpected Nanomolar Inhibition of Carbonic Anhydrase by COX-2-Selective Celecoxib: New Pharmacological Opportunities Due to Related Binding Site Recognition

Protoplast Swelling and Hypocotyl Growth Depend on Different Auxin Signaling Pathways

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