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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 ed.), 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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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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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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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, 2024-07, p.e202402038

2024

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

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

International ed. in English, 2020

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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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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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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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Characterization of RA839, a Noncovalent Small Molecule Binder to Keap1 and Selective Activator of Nrf2 Signaling

The Journal of biological chemistry, 2015-11, Vol.290 (47), p.28446-28455

2015

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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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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

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

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

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

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

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

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

Characterization of RA839, a Noncovalent Small Molecule Binder to Keap1 and Selective Activator of Nrf2 Signaling

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

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