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Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research

Frontiers in pharmacology, 2019-11, Vol.10, p.1303

2019

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Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration

Journal of chemical information and modeling, 2012-07, Vol.52 (7), p.1745-1756

2012

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What can we learn from molecular dynamics simulations for GPCR drug design?

Computational and structural biotechnology journal, 2015-01, Vol.13 (C), p.111-121

2015

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Computer-aided drug design at Boehringer Ingelheim

Journal of computer-aided molecular design, 2017-03, Vol.31 (3), p.275-285

2017

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Form follows function: Shape analysis of protein cavities for receptor-based drug design

Proteomics (Weinheim), 2009-01, Vol.9 (2), p.451-459

2009

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Structural Dynamics in the Active Site of Murine Neuroglobin and Its Effects on Ligand Binding

The Journal of biological chemistry, 2004-05, Vol.279 (22), p.22944-22952

2004

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A Composite Model for hERG Blockade

ChemMedChem, 2008-02, Vol.3 (2), p.254-265

2008

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Ligand Binding and Protein Dynamics in Neuroglobin

Proceedings of the National Academy of Sciences - PNAS, 2002-06, Vol.99 (12), p.7992-7997

2002

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Architectural Repertoire of Ligand-Binding Pockets on Protein Surfaces

Chembiochem : a European journal of chemical biology, 2010-03, Vol.11 (4), p.556-563

2010

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Virtual clinical QT exposure-response studies – A translational computational approach

Journal of pharmacological and toxicological methods, 2024-03, Vol.126, p.107498-107498, Article 107498

2024

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Ligand Dynamics in a Protein Internal Cavity

Proceedings of the National Academy of Sciences - PNAS, 2003-06, Vol.100 (12), p.7069-7074

2003

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Probing Electric Fields in Protein Cavities by Using the Vibrational Stark Effect of Carbon Monoxide

Biophysical journal, 2005-03, Vol.88 (3), p.1978-1990

2005

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A support vector machine approach to classify human cytochrome P450 3A4 inhibitors

Journal of computer-aided molecular design, 2005-03, Vol.19 (3), p.189-201

2005

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The impact of data integrity on decision making in early lead discovery

Journal of computer-aided molecular design, 2015-09, Vol.29 (9), p.911-921

2015

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Structural, Dynamic, and Energetic Aspects of Long-Range Electron Transfer in Photosynthetic Reaction Centers

Proceedings of the National Academy of Sciences - PNAS, 2004-01, Vol.101 (1), p.123-128

2004

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From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments

ChemMedChem, 2009-01, Vol.4 (1), p.41-44

2009

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Designing Multi-target Compound Libraries with Gaussian Process Models

Molecular informatics, 2016-05, Vol.35 (5), p.192-198

2016

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Machine learning techniques for in silico modeling of drug metabolism

Current topics in medicinal chemistry, 2006-08, Vol.6 (15), p.1579-1591

2006

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Self-Organizing Fuzzy Graphs for Structure-Based Comparison of Protein Pockets

Journal of proteome research, 2010-12, Vol.9 (12), p.6498-6510

2010

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Computational approaches to predict drug metabolism

Expert opinion on drug metabolism & toxicology, 2009-01, Vol.5 (1), p.15-27

2009

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Rodent selectivity of piperidine-4-yl-1H-indoles, a series of CC chemokine receptor-3 (CCR3) antagonists: insights from a receptor model

Bioorganic & medicinal chemistry letters, 2015-01, Vol.25 (2), p.229-235

2015

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Structural Dynamics of Myoglobin: Effect of Internal Cavities on Ligand Migration and Binding

Biochemistry (Easton), 2003-08, Vol.42 (32), p.9647-9658

2003

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Bias-Correction of Regression Models: A Case Study on hERG Inhibition

Journal of Chemical Information and Modeling, 2009-06, Vol.49 (6), p.1486-1496

2009

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Structural Dynamics of Myoglobin: Spectroscopic and Structural Characterization of Ligand Docking Sites in Myoglobin Mutant L29W

Biochemistry (Easton), 2003-08, Vol.42 (32), p.9633-9646

2003

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Multivariate modeling of cytochrome P450 3A4 inhibition

European journal of pharmaceutical sciences, 2005-04, Vol.24 (5), p.451-463

2005

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Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research

Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration

What can we learn from molecular dynamics simulations for GPCR drug design?

Computer-aided drug design at Boehringer Ingelheim

Form follows function: Shape analysis of protein cavities for receptor-based drug design

Structural Dynamics in the Active Site of Murine Neuroglobin and Its Effects on Ligand Binding

A Composite Model for hERG Blockade

Ligand Binding and Protein Dynamics in Neuroglobin

Architectural Repertoire of Ligand-Binding Pockets on Protein Surfaces

Virtual clinical QT exposure-response studies – A translational computational approach

Ligand Dynamics in a Protein Internal Cavity

Probing Electric Fields in Protein Cavities by Using the Vibrational Stark Effect of Carbon Monoxide

A support vector machine approach to classify human cytochrome P450 3A4 inhibitors

The impact of data integrity on decision making in early lead discovery

Structural, Dynamic, and Energetic Aspects of Long-Range Electron Transfer in Photosynthetic Reaction Centers

From Molecular Shape to Potent Bioactive Agents I: Bioisosteric Replacement of Molecular Fragments

Designing Multi-target Compound Libraries with Gaussian Process Models

Machine learning techniques for in silico modeling of drug metabolism

Self-Organizing Fuzzy Graphs for Structure-Based Comparison of Protein Pockets

Computational approaches to predict drug metabolism

Rodent selectivity of piperidine-4-yl-1H-indoles, a series of CC chemokine receptor-3 (CCR3) antagonists: insights from a receptor model

Structural Dynamics of Myoglobin: Effect of Internal Cavities on Ligand Migration and Binding

Bias-Correction of Regression Models: A Case Study on hERG Inhibition

Structural Dynamics of Myoglobin: Spectroscopic and Structural Characterization of Ligand Docking Sites in Myoglobin Mutant L29W

Multivariate modeling of cytochrome P450 3A4 inhibition

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