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Chemistry in Times of Artificial Intelligence

Chemphyschem, 2020-10, Vol.21 (20), p.2233-2242

Gasteiger, Johann

2020

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Structure and reaction based evaluation of synthetic accessibility

Journal of computer-aided molecular design, 2007-06, Vol.21 (6), p.311-325

2007

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New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling

Journal of chemical information and modeling, 2015-03, Vol.55 (3), p.510-528

2015

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Physicochemical effects in the representation of molecular structures for drug designing

Mini reviews in medicinal chemistry, 2003-12, Vol.3 (8), p.789-796

Gasteiger, Johann

2003

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Self-organizing maps for the classification of gallic acylate polyphenols as HSV-1 inhibitors

Medicinal chemistry (Shp-sariqah, United Arab Emirates), 2014-06, Vol.10 (4), p.388-401

2014

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De novo design and synthetic accessibility

Journal of computer-aided molecular design, 2007-06, Vol.21 (6), p.307-309

Gasteiger, Johann

2007

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Simple method for the prediction of the separation of racemates with high-performance liquid chromatography on Whelk-O1 chiral stationary phase

Journal of Chromatography A, 2008-03, Vol.1185 (1), p.49-58

2008

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Comparative molecular surface analysis (CoMSA) for virtual combinatorial library screening of styrylquinoline HIV-1 blocking agents

Combinatorial chemistry & high throughput screening, 2006-12, Vol.9 (10), p.753-770

2006

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The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids

Journal of computer-aided molecular design, 1996-12, Vol.10 (6), p.521-534

1996

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Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps

Journal of chemical information and modeling, 2007-11, Vol.47 (6), p.2044-2062

2007

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Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios

Journal of computer-aided molecular design, 2007-10, Vol.21 (10-11), p.617-640

2007

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Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematics

Phytochemistry (Oxford), 2005-02, Vol.66 (3), p.345-353

2005

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Enabling the exploration of biochemical pathways

Organic & biomolecular chemistry, 2004-11, Vol.2 (22), p.3226-3237

2004

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COMDECOM: Predicting the Lifetime of Screening Compounds in DMSO Solution

Journal of biomolecular screening, 2009-06, Vol.14 (5), p.557-565

2009

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Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods

Journal of computer-aided molecular design, 2004-02, Vol.18 (2), p.75-87

2004

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Prediction of enantiomeric selectivity in chromatography: Application of conformation-dependent and conformation-independent descriptors of molecular chirality

Journal of molecular graphics & modelling, 2002-03, Vol.20 (5), p.373-388

2002

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Chirality Codes and Molecular Structure

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.831-836

2004

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Checking the Projection Display of Multivariate Data with Colored Graphs

Journal of molecular graphics & modelling, 1997-08, Vol.15 (4), p.203-215

1997

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Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

Journal of Chemical Information and Computer Sciences, 1996-11, Vol.36 (6), p.1205-1213

1996

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Correlations between Chemical Structures and NMR Data

Handbook of Chemoinformatics, 2003, p.1368-1377

2003

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Steroid binding by antibodies and artificial receptors: exploration of theoretical methods to determine the origins of binding affinities and specificities

Journal of computer-aided molecular design, 2000-10, Vol.14 (7), p.611-629

2000

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Chemistry in Times of Artificial Intelligence

Structure and reaction based evaluation of synthetic accessibility

New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling

Physicochemical effects in the representation of molecular structures for drug designing

Self-organizing maps for the classification of gallic acylate polyphenols as HSV-1 inhibitors

De novo design and synthetic accessibility

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Simple method for the prediction of the separation of racemates with high-performance liquid chromatography on Whelk-O1 chiral stationary phase

Comparative molecular surface analysis (CoMSA) for virtual combinatorial library screening of styrylquinoline HIV-1 blocking agents

The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids

Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps

Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenarios

Sesquiterpene lactone-based classification of three Asteraceae tribes: a study based on self-organizing neural networks applied to chemosystematics

Enabling the exploration of biochemical pathways

COMDECOM: Predicting the Lifetime of Screening Compounds in DMSO Solution

Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods

Prediction of enantiomeric selectivity in chromatography: Application of conformation-dependent and conformation-independent descriptors of molecular chirality

Chirality Codes and Molecular Structure

Checking the Projection Display of Multivariate Data with Colored Graphs

Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

Correlations between Chemical Structures and NMR Data

Steroid binding by antibodies and artificial receptors: exploration of theoretical methods to determine the origins of binding affinities and specificities

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