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DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

Journal of chemical information and modeling, 2015-02, Vol.55 (2), p.460-473

2015

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The Screening Compound Collection: A Key Asset for Drug Discovery

Chimia, 2017-10, Vol.71 (10), p.667

2017

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Molecular Complexity Calculated by Fractal Dimension

Scientific reports, 2019-01, Vol.9 (1), p.967-967, Article 967

2019

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Limits of Prediction for Machine Learning in Drug Discovery

Frontiers in pharmacology, 2022-03, Vol.13, p.832120-832120

2022

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Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

Journal of cheminformatics, 2019-08, Vol.11 (1), p.53-10, Article 53

2019

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Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set

Journal of Chemical Information and Modeling, 2009-02, Vol.49 (2), p.209-231

2009

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Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility

Journal of Chemical Information and Modeling, 2008-04, Vol.48 (4), p.797-810

2008

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Toxicity-Indicating Structural Patterns

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.536-544

2006

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Molecular Complexity for Chemical Reactions: Medicinal Chemistry and Chemical Biology Highlights

Chimia, 2023-04, Vol.77 (4), p.258

2023

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Fighting High Molecular Weight in Bioactive Molecules with Sub-Pharmacophore-Based Virtual Screening

Journal of chemical information and modeling, 2012-02, Vol.52 (2), p.380-390

2012

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Assessing the Predictive Power of Unsupervised Visualization Techniques to Improve the Identification of GPCR-Focused Compound Libraries

Journal of chemical information and modeling, 2006-07, Vol.46 (4), p.1580-1587

2006

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OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System

Journal of Chemical Information and Modeling, 2009-02, Vol.49 (2), p.232-246

2009

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A NEW RELEVANCE ESTIMATOR FOR THE COMPILATION AND VISUALIZATION OF DISEASE PATTERNS AND POTENTIAL DRUG TARGETS

Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing, 2017, Vol.22, p.312

2017

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Predictive Power of Time-Series Based Machine Learning Models for DMPK Measurements in Drug Discovery

Artificial Neural Networks and Machine Learning – ICANN 2019: Workshop and Special Sessions, p.741-746

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GPCR-tailored pharmoacophore pattern recognition of small molecular ligands

Journal of chemical information and modeling, 2004-05, Vol.44 (3), p.1137

2004

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Integration of distributed computing into the drug discovery process

Expert opinion on drug discovery, 2011-02, Vol.6 (2), p.103-107

2011

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Compound color recognition via image analysis on high-throughput compound libraries

Proceedings of the 21st International Conference on Pattern Recognition (ICPR2012), 2012, p.1289-1293

2012

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GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.1137-1147

2004

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Data Mining in MEDLINE for Disease-Disease Associations Via Second Order Co-Occurrence

2015 IEEE Symposium Series on Computational Intelligence, 2015, p.314-321

2015

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Stereochemical behaviour of κ-agonistic 2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonanones—influence of the substituent in position N3

Perkin 2 : an international journal of physical organic chemistry, 2001-10 (10), p.2037-2042

2001

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ChemInform Abstract: Flexophore, a New Versatile 3D Pharmacophore Descriptor that Considers Molecular Flexibility

ChemInform, 2008-07, Vol.39 (29), p.no-no

2008

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GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands

ChemInform, 2004-08, Vol.35 (31), p.no-no

2004

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ChemInform Abstract: Stereochemical Behavior of ϰ-Agonistic 2,4-Dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonanones - Influence of the Substituent in Position N3

ChemInform, 2002-02, Vol.33 (6), p.no-no

2002

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DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

The Screening Compound Collection: A Key Asset for Drug Discovery

Molecular Complexity Calculated by Fractal Dimension

Limits of Prediction for Machine Learning in Drug Discovery

Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set

Flexophore, a New Versatile 3D Pharmacophore Descriptor That Considers Molecular Flexibility

Toxicity-Indicating Structural Patterns

Molecular Complexity for Chemical Reactions: Medicinal Chemistry and Chemical Biology Highlights

Fighting High Molecular Weight in Bioactive Molecules with Sub-Pharmacophore-Based Virtual Screening

Assessing the Predictive Power of Unsupervised Visualization Techniques to Improve the Identification of GPCR-Focused Compound Libraries

OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System

A NEW RELEVANCE ESTIMATOR FOR THE COMPILATION AND VISUALIZATION OF DISEASE PATTERNS AND POTENTIAL DRUG TARGETS

Predictive Power of Time-Series Based Machine Learning Models for DMPK Measurements in Drug Discovery

GPCR-tailored pharmoacophore pattern recognition of small molecular ligands

Integration of distributed computing into the drug discovery process

Compound color recognition via image analysis on high-throughput compound libraries

GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands

Data Mining in MEDLINE for Disease-Disease Associations Via Second Order Co-Occurrence

Stereochemical behaviour of κ-agonistic 2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonanones—influence of the substituent in position N3

ChemInform Abstract: Flexophore, a New Versatile 3D Pharmacophore Descriptor that Considers Molecular Flexibility

GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands

ChemInform Abstract: Stereochemical Behavior of ϰ-Agonistic 2,4-Dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonanones - Influence of the Substituent in Position N3

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