Daniel Svozil

J. Cheminformatics, 2020

QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction.

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Isidro Cortés-Ciriano

Ctibor Skuta

Andreas Bender

J. Cheminformatics, 2020

NERDD: a web portal providing access to in silico tools for drug discovery.

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Conrad Stork

Gerd Embruch

Christina de Bruyn Kops

Ya Chen

Johannes Kirchmair

Bioinform., 2020

2019

FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes.

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Conrad Stork

Angelica Mazzolari

Christina de Bruyn Kops

J. Chem. Inf. Model., 2019

2018

Comment on "The power metric: a new statistically robust enrichment-type metric for virtual screening applications with early recovery capability".

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Milan Vorsilák

J. Cheminformatics, 2018

2017

FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity.

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Christina de Bruyn Kops

Conrad Stork

Johannes Kirchmair

J. Chem. Inf. Model., August, 2017

Nonpher: computational method for design of hard-to-synthesize structures.

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Milan Vorsilák

J. Cheminformatics, 2017

2015

Multiple 3D RNA Structure Superposition Using Neighbor Joining.

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IEEE ACM Trans. Comput. Biol. Bioinform., 2015

MultiSETTER: web server for multiple RNA structure comparison.

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Petr Cech

BMC Bioinform., 2015

Activity-driven exploration of chemical space with morphing.

[BibT_eX]

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Proceedings of the 2015 IEEE International Conference on Bioinformatics and Biomedicine, 2015

2014

InCHlib - interactive cluster heatmap for web applications.

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Ctibor Skuta

Petr Bartunek

J. Cheminformatics, 2014

Molpher: a software framework for systematic chemical space exploration.

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J. Cheminformatics, 2014

2013

Automatic workflow for the classification of local DNA conformations.

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[DOI]

BMC Bioinform., 2013

MultiSETTER - Multiple RNA Structure Similarity Algorithm.

[BibT_eX]

[DOI]

Peter Szépe

Proceedings of the Advances in Bioinformatics and Computational Biology, 2013

2012

SETTER: web server for RNA structure comparison.

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Petr Cech

Nucleic Acids Res., 2012

Efficient RNA pairwise structure comparison by SETTER method.

[BibT_eX]

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Bioinform., 2012

2011

SETTER - RNA SEcondary sTructure-based TERtiary Structure Similarity Algorithm.

[BibT_eX]

[DOI]

Proceedings of the Bioinformatics Research and Applications - 7th International Symposium, 2011

Exploration of Chemical Space by Molecular Morphing.

[BibT_eX]

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Proceedings of the 11th IEEE International Conference on Bioinformatics and Bioengineering, 2011

1997

Neural Network Prediction of the Solvatochromic Polarity/Polarizability Parameter Pi<sup>H</sup><sub>2</sub>[S_EL2;quad] .

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Jirí G. K. Sevvík

Vladimir Kvasnicka

J. Chem. Inf. Comput. Sci., 1997

1995

Neural Network Prediction of Carbon-13 NMR Chemical Shifts of Alkanes.

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