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Computational Investigation of Drug Phototoxicity: Photosafety Assessment, Photo-Toxophore Identification, and Machine Learning

Chemical research in toxicology, 2019-11, Vol.32 (11), p.2338-2352

2019

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Highly Selective Directed Iridium‐Catalyzed Hydrogen Isotope Exchange Reactions of Aliphatic Amides

Angewandte Chemie International Edition, 2018-07, Vol.57 (27), p.8159-8163

International ed. in English, 2018

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SAMPL7 physical property prediction from EC-RISM theory

Journal of computer-aided molecular design, 2021-08, Vol.35 (8), p.933-941

2021

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The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory

Journal of computer-aided molecular design, 2020-04, Vol.34 (4), p.453-461

2020

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Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins

Journal of medicinal chemistry, 2020-10, Vol.63 (20), p.12100-12115

2020

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Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series

Journal of chemical information and modeling, 2017-07, Vol.57 (7), p.1652-1666

2017

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Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

Journal of computer-aided molecular design, 2021-04, Vol.35 (4), p.453-472

2021

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The hpCADD NDDO Hamiltonian: Parametrization

Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.1907-1922

2017

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Impact of Applicability Domains to Generative Artificial Intelligence

ACS omega, 2023-06, Vol.8 (25), p.23148-23167

2023

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Quantum Mechanics-Based Properties for 3D-QSAR

Journal of chemical information and modeling, 2013-06, Vol.53 (6), p.1486-1502

2013

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3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions

Journal of chemical information and modeling, 2012-09, Vol.52 (9), p.2441-2453

2012

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The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D

Journal of computer-aided molecular design, 2016-11, Vol.30 (11), p.1035-1044

2016

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The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory

Journal of computer-aided molecular design, 2018-10, Vol.32 (10), p.1151-1163

2018

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Development of in silico filters to predict activation of the pregnane X receptor (PXR) by structurally diverse drug-like molecules

Bioorganic & medicinal chemistry, 2012-09, Vol.20 (18), p.5352-5365

2012

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1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11ß-HSD1 inhibitors for the treatment of diabetes

Bioorganic & medicinal chemistry letters, 2013-08, Vol.23 (16), p.4685-4691

2013

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Highly Selective Directed Iridium‐Catalyzed Hydrogen Isotope Exchange Reactions of Aliphatic Amides

Angewandte Chemie, 2018-07, Vol.130 (27), p.8291-8295

2018

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Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands

Bioorganic & medicinal chemistry letters, 2018-08, Vol.28 (14), p.2343-2352

2018

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Pegylated Phosphine Ligands in Iridium(I) Catalyzed Hydrogen Isotope Exchange Reactions in Aqueous Buffers

Chemistry : a European journal, 2024-08, Vol.30 (48), p.e202402038-n/a

2024

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C−H Functionalization—Prediction of Selectivity in Iridium(I)‐Catalyzed Hydrogen Isotope Exchange Competition Reactions

Angewandte Chemie International Edition, 2020-03, Vol.59 (14), p.5626-5631

International ed. in English, 2020

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Hydrogen Isotope Exchange by Homogeneous Iridium Catalysis in Aqueous Buffers with Deuterium or Tritium Gas

Angewandte Chemie International Edition, 2023-06, Vol.62 (24), p.e202301512-n/a

International ed. in English, 2023

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Significantly improved radiochemical yields in gaseous tritium reactions by iridium()-catalyzed hydrogen isotope exchange

Green chemistry : an international journal and green chemistry resource : GC, 2022-06, Vol.24 (12), p.4824-4829

2022

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The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory

Journal of computer-aided molecular design, 2018-10, Vol.32 (10), p.1151-1163

2018

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Evidence for C----Cl/C----Br···π Interactions as an Important Contribution to Protein-Ligand Binding Affinity

Angewandte Chemie (International ed.), 2009-04, Vol.48 (16), p.2911-2916

2009

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pK a calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach

Journal of molecular modeling, 2019-05, Vol.25 (5), p.139-6

2019

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The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a , and cyclohexane-water log D

Journal of computer-aided molecular design, 2016-11, Vol.30 (11), p.1035-1044

2016

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Computational Investigation of Drug Phototoxicity: Photosafety Assessment, Photo-Toxophore Identification, and Machine Learning

Highly Selective Directed Iridium‐Catalyzed Hydrogen Isotope Exchange Reactions of Aliphatic Amides

SAMPL7 physical property prediction from EC-RISM theory

The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory

Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series

Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

The hpCADD NDDO Hamiltonian: Parametrization

Impact of Applicability Domains to Generative Artificial Intelligence

Quantum Mechanics-Based Properties for 3D-QSAR

3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D

The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory

Development of in silico filters to predict activation of the pregnane X receptor (PXR) by structurally diverse drug-like molecules

1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11ß-HSD1 inhibitors for the treatment of diabetes

Highly Selective Directed Iridium‐Catalyzed Hydrogen Isotope Exchange Reactions of Aliphatic Amides

Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands

Pegylated Phosphine Ligands in Iridium(I) Catalyzed Hydrogen Isotope Exchange Reactions in Aqueous Buffers

C−H Functionalization—Prediction of Selectivity in Iridium(I)‐Catalyzed Hydrogen Isotope Exchange Competition Reactions

Hydrogen Isotope Exchange by Homogeneous Iridium Catalysis in Aqueous Buffers with Deuterium or Tritium Gas

Significantly improved radiochemical yields in gaseous tritium reactions by iridium()-catalyzed hydrogen isotope exchange

The SAMPL6 challenge on predicting aqueous pK a values from EC-RISM theory

Evidence for C----Cl/C----Br···π Interactions as an Important Contribution to Protein-Ligand Binding Affinity

pK a calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a , and cyclohexane-water log D

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