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Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures

The journal of physical chemistry. B, 2020-05, Vol.124 (18), p.3636-3646

2020

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Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

Journal of chemical information and modeling, 2019-11, Vol.59 (11), p.4893-4905

2019

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Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines

Journal of chemical information and modeling, 2019-02, Vol.59 (2), p.668-672

2019

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Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water

Journal of chemical information and modeling, 2018-05, Vol.58 (5), p.1005-1020

2018

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Structure–Permeability Relationship of Semipeptidic MacrocyclesUnderstanding and Optimizing Passive Permeability and Efflux Ratio

Journal of medicinal chemistry, 2020-07, Vol.63 (13), p.6774-6783

2020

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MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2331-2344

2024

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RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

Journal of cheminformatics, 2021-02, Vol.13 (1), p.10-10, Article 10

2021

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What the Heck?Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry

ACS omega, 2022-12, Vol.7 (49), p.45617-45623

2022

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Predictive Modeling of PROTAC Cell Permeability with Machine Learning

ACS omega, 2023-02, Vol.8 (6), p.5901-5916

2023

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Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

Journal of cheminformatics, 2019-09, Vol.11 (1), p.59-16, Article 59

2019

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Utility of protein structures in overcoming ADMET-related issues of drug-like compounds

Drug discovery today, 2011-06, Vol.16 (11), p.530-538

2011

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Ensemble completeness in conformer sampling: the case of small macrocycles

Journal of cheminformatics, 2021-07, Vol.13 (1), p.55-55, Article 55

2021

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Predicting drug metabolism: experiment and/or computation?

Nature reviews. Drug discovery, 2015-06, Vol.14 (6), p.387-404

2015

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Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation

Journal of computer-aided molecular design, 2022-11, Vol.36 (11), p.805-824

Göller, Andreas H.

2022

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Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades

Drug discovery today, 2020-09, Vol.25 (9), p.1702-1709

2020

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Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition

Journal of Chemical Information and Modeling, 2009-02, Vol.49 (2), p.247-256

2009

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Towards full Quantum‐Mechanics‐based Protein–Ligand Binding Affinities

Chemphyschem, 2017-04, Vol.18 (8), p.898-905

2017

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Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state

Journal of computer-aided molecular design, 2023-12, Vol.37 (12), p.765-789

2023

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The art of atom descriptor design

Drug discovery today. Technologies, 2019-12, Vol.32-33, p.37-43

Göller, Andreas H.

2019

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A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat

Journal of computer-aided molecular design, 2024-12, Vol.38 (1), p.7-7, Article 7

2024

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pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants

Journal of computer-aided molecular design, 2023-03, Vol.37 (3), p.129-145

2023

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Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico p K a Prediction

Journal of chemical information and modeling, 2015-02, Vol.55 (2), p.389-397

2015

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Editorial special issue on “Quantum Mechanics in Industry”

Journal of computer-aided molecular design, 2021-04, Vol.35 (4), p.397-398

Goller, Andreas H

2021

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Site of Metabolism Prediction Based on ab initio Derived Atom Representations

ChemMedChem, 2017-04, Vol.12 (8), p.606-612

2017

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MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes

ChemMedChem, 2018-11, Vol.13 (21), p.2281-2289

2018

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Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures

Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines

Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water

Structure–Permeability Relationship of Semipeptidic MacrocyclesUnderstanding and Optimizing Passive Permeability and Efflux Ratio

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions

What the Heck?Automated Regioselectivity Calculations of Palladium-Catalyzed Heck Reactions Using Quantum Chemistry

Predictive Modeling of PROTAC Cell Permeability with Machine Learning

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

Utility of protein structures in overcoming ADMET-related issues of drug-like compounds

Ensemble completeness in conformer sampling: the case of small macrocycles

Predicting drug metabolism: experiment and/or computation?

Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation

Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades

Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition

Towards full Quantum‐Mechanics‐based Protein–Ligand Binding Affinities

Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state

The art of atom descriptor design

A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat

pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico p K a Prediction

Editorial special issue on “Quantum Mechanics in Industry”

Site of Metabolism Prediction Based on ab initio Derived Atom Representations

MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes

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