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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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Virtual computational chemistry laboratory--design and description

Journal of computer-aided molecular design, 2005-06, Vol.19 (6), p.453-463

2005

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A novel workflow for the inverse QSPR problem using multiobjective optimization

Journal of computer-aided molecular design, 2006-05, Vol.20 (5), p.333-341

2006

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Chemoinformatics: a new field with a long tradition

Analytical and bioanalytical chemistry, 2006, Vol.384 (1), p.57-64

Gasteiger, Johann

2006

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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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Modeling chemical reactions for drug design

Journal of computer-aided molecular design, 2007-01, Vol.21 (1-3), p.33-52

Gasteiger, Johann

2007

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Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952–2016

Journal of computer-aided molecular design, 2018-02, Vol.32 (2), p.313-319

2018

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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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ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability

Journal of computer-aided molecular design, 2014-09, Vol.28 (9), p.941-950

2014

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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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Molecular Modeling of Fullerene Dendrimers

Journal of molecular modeling, 2000-01, Vol.6 (3), p.379-395

2000

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The de novo design of median molecules within a property range of interest

Journal of computer-aided molecular design, 2004-12, Vol.18 (12), p.761-771

2004

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Second-generation de novo design: a view from a medicinal chemist perspective

Journal of computer-aided molecular design, 2009-08, Vol.23 (8), p.593-602

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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The Search for the Spatial and Electronic Requirements of a Drug

Journal of molecular modeling, 2000-02, Vol.6 (2), p.358-378

2000

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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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Structure and reaction based evaluation of synthetic accessibility

Virtual computational chemistry laboratory--design and description

A novel workflow for the inverse QSPR problem using multiobjective optimization

Chemoinformatics: a new field with a long tradition

De novo design and synthetic accessibility

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

Modeling chemical reactions for drug design

Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952–2016

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

ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability

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

Molecular Modeling of Fullerene Dendrimers

The de novo design of median molecules within a property range of interest

Second-generation de novo design: a view from a medicinal chemist perspective

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

The Search for the Spatial and Electronic Requirements of a Drug

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

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