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Calculating Water Thermodynamics in the Binding Site of Proteins - Applications of WaterMap to Drug Discovery

Current topics in medicinal chemistry, 2017-01, Vol.17 (23), p.2586

2017

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Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia

Nature communications, 2019-06, Vol.10 (1), p.2691-15, Article 2691

2019

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Accurate Binding Free Energy Predictions in Fragment Optimization

Journal of chemical information and modeling, 2015-11, Vol.55 (11), p.2411-2420

2015

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Direct Estimate of the Conjugative and Hyperconjugative Stabilization in Diynes, Dienes, and Related Compounds

Angewandte Chemie (International ed.), 2005-06, Vol.44 (23), p.3617-3620

2005

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Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase

PloS one, 2013-02, Vol.8 (2), p.e56788-e56788

2013

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Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations

Journal of chemical information and modeling, 2020-03, Vol.60 (3), p.1432-1444

2020

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Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Journal of chemical information and modeling, 2020-11, Vol.60 (11), p.5457-5474

2020

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Digitalisierung: molekulares Design plattformisieren

Nachrichten aus der Chemie, 2020-07, Vol.68 (7-8), p.34-36

2020

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Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen–Deshalogen Matched Molecular Pairs

Journal of chemical information and modeling, 2021-07, Vol.61 (7), p.3421-3430

2021

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Generation of structure-based pharmacophores using energetic analysis – application on fragment docking

Journal of cheminformatics, 2011-04, Vol.3 (Suppl 1), p.O20-O20, Article O20

2011

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Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling

Journal of computer-aided molecular design, 2015-02, Vol.29 (2), p.165-182

2015

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Optimization of Potent DFG-in Inhibitors of Platelet Derived Growth Factor Receptorβ (PDGF-Rβ) Guided by Water Thermodynamics

Journal of medicinal chemistry, 2015-01, Vol.58 (1), p.170-182

2015

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Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations

Journal of cheminformatics, 2011-04, Vol.3 (Suppl 1), p.O23-O23, Article O23

2011

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The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein–Carbohydrate Recognition

ChemMedChem, 2018-12, Vol.13 (24), p.2684-2693

2018

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Small-Molecule Targeting of Musashi RNA-Binding Activity in Acute Myeloid Leukemia

Blood, 2018-11, Vol.132 (Supplement 1), p.428-428

2018

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Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site

Journal of chemical information and modeling, 2011-10, Vol.51 (10), p.2581-2594

2011

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Novel Inverse Binding Mode of Indirubin Derivatives Yields Improved Selectivity for DYRK Kinases

ACS medicinal chemistry letters, 2013-01, Vol.4 (1), p.22-26

2013

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Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases

Journal of cheminformatics, 2014-03, Vol.6 (Suppl 1), p.P6-P6, Article P6

2014

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Computersimulationen zur untersuchung von wassermolekülen in protein-ligand-komplexen am beispiel einer modellbindetasche

Cappel, Daniel

2011

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Ethylene addition to OsO3(CH2) – A theoretical study

Journal of organometallic chemistry, 2006-10, Vol.691 (21), p.4467-4473

2006

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11th German Conference on Chemoinformatics (GCC 2015): Fulda, Germany. 8–10 November 2015

Journal of cheminformatics, 2016-04, Vol.8 (Suppl 1), p.18-18, Article 18

2016

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11th German Conference on Chemoinformatics

Journal of cheminformatics, 2016-04, Vol.8 (1)

2016

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Direkte Bestimmung der konjugativen und hyperkonjugativen Stabilisierung in Diinen, Dienen und verwandten Verbindungen

Angewandte Chemie, 2005-06, Vol.117 (23), p.3683-3686

2005

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Ethylene addition to OsO 3(CH 2) – A theoretical study

Journal of organometallic chemistry, 2006, Vol.691 (21), p.4467-4473

2006

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Theoretical studies of ethylene addition to transition metal compounds with carbene and oxo groups LnM(CH2)(O)

Journal of physical organic chemistry, 2007-01, Vol.20 (1), p.11-18

2007

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Calculating Water Thermodynamics in the Binding Site of Proteins - Applications of WaterMap to Drug Discovery

Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia

Accurate Binding Free Energy Predictions in Fragment Optimization

Direct Estimate of the Conjugative and Hyperconjugative Stabilization in Diynes, Dienes, and Related Compounds

Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Digitalisierung: molekulares Design plattformisieren

Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen–Deshalogen Matched Molecular Pairs

Generation of structure-based pharmacophores using energetic analysis – application on fragment docking

Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling

Optimization of Potent DFG-in Inhibitors of Platelet Derived Growth Factor Receptorβ (PDGF-Rβ) Guided by Water Thermodynamics

Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations

The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein–Carbohydrate Recognition

Small-Molecule Targeting of Musashi RNA-Binding Activity in Acute Myeloid Leukemia

Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site

Novel Inverse Binding Mode of Indirubin Derivatives Yields Improved Selectivity for DYRK Kinases

Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases

Computersimulationen zur untersuchung von wassermolekülen in protein-ligand-komplexen am beispiel einer modellbindetasche

Ethylene addition to OsO3(CH2) – A theoretical study

11th German Conference on Chemoinformatics (GCC 2015): Fulda, Germany. 8–10 November 2015

11th German Conference on Chemoinformatics

Direkte Bestimmung der konjugativen und hyperkonjugativen Stabilisierung in Diinen, Dienen und verwandten Verbindungen

Ethylene addition to OsO 3(CH 2) – A theoretical study

Theoretical studies of ethylene addition to transition metal compounds with carbene and oxo groups LnM(CH2)(O)

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