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How Accurately Can We Predict the Melting Points of Drug-like Compounds?

Journal of chemical information and modeling, 2014-12, Vol.54 (12), p.3320-3329

2014

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Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

Journal of cheminformatics, 2013-01, Vol.5 (1), p.4-4, Article 4

2013

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A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition

Journal of chemical information and modeling, 2011-06, Vol.51 (6), p.1271-1280

2011

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Applicability domain for in silico models to achieve accuracy of experimental measurements

Journal of chemometrics, 2010-03, Vol.24 (3-4), p.202-208

2010

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Using Online Tool (iPrior) for Modeling ToxCast™ Assays Towards Prioritization of Animal Toxicity Testing

Combinatorial chemistry & high throughput screening, 2015-01, Vol.18 (4), p.420

2015

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QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”

Journal of cheminformatics, 2012-05, Vol.4 (Suppl 1), p.P62-P62, Article P62

2012

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ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank‑I Model

Chemical research in toxicology, 2016-05, Vol.29 (5), p.768-775

2016

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Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions

Journal of chemical information and modeling, 2013-08, Vol.53 (8), p.1990-2000

2013

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Classification of CYP450 1A2 inhibitors using PubChem data

Journal of cheminformatics, 2010-05, Vol.2 (Suppl 1), p.P40-P40, Article P40

2010

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of chemical information and modeling, 2010-12, Vol.50 (12), p.2094-2111

2010

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OCHEM - on-line CHEmical database & modeling environment

Journal of cheminformatics, 2010-05, Vol.2 (Suppl 1), p.P5-P5, Article P5

2010

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Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

Journal of cheminformatics, 2014-12, Vol.6 (1), p.48-48, Article 48

2014

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From Descriptors to Predicted Properties: Experimental Design by Using Applicability Domain Estimation

Alternatives to laboratory animals, 2013-03, Vol.41 (1), p.33-47

2013

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In silico pK a prediction

Journal of cheminformatics, 2012-05, Vol.4 (S1), Article P55

2012

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The QSPR-THESAURUS: The Online Platform of the CADASTER Project

Alternatives to laboratory animals, 2014-03, Vol.42 (1), p.13-24

2014

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Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms

Journal of cheminformatics, 2013-03, Vol.5 (Suppl 1), p.P23-P23, Article P23

2013

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In silico pKa prediction

Journal of cheminformatics, 2012-05, Vol.4 (Suppl 1), p.P55-P55

2012

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In silico pKaprediction

Journal of cheminformatics, 2012-05, Vol.4 (Suppl 1)

2012

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of chemical information and modeling, 2010, Vol.50 (12), p.2094-2111

2010

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How Accurately Can We Predict the Melting Points of Drug-like Compounds?

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition

Applicability domain for in silico models to achieve accuracy of experimental measurements

Using Online Tool (iPrior) for Modeling ToxCast™ Assays Towards Prioritization of Animal Toxicity Testing

QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”

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

ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank‑I Model

Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions

Classification of CYP450 1A2 inhibitors using PubChem data

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

OCHEM - on-line CHEmical database & modeling environment

Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process

From Descriptors to Predicted Properties: Experimental Design by Using Applicability Domain Estimation

In silico pK a prediction

The QSPR-THESAURUS: The Online Platform of the CADASTER Project

Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms

In silico pKa prediction

In silico pKaprediction

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

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