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Estimation of the size of drug-like chemical space based on GDB-17 data

Journal of computer-aided molecular design, 2013-08, Vol.27 (8), p.675-679

2013

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Artificial intelligence in synthetic chemistry: achievements and prospects

Russian chemical reviews, 2017-12, Vol.86 (11), p.1127-1156

2017

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Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

SAR and QSAR in environmental research, 2020-09, Vol.31 (9), p.655-675

2020

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Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison

Molecular informatics, 2012-04, Vol.31 (3-4), p.301-312

2012

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Will we ever be able to accurately predict solubility?

Scientific data, 2024-03, Vol.11 (1), p.303-303, Article 303

2024

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Expert System for Predicting Reaction Conditions: The Michael Reaction Case

Journal of chemical information and modeling, 2015-02, Vol.55 (2), p.239-250

2015

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GTM-Based QSAR Models and Their Applicability Domains

Molecular informatics, 2015-06, Vol.34 (6-7), p.348-356

2015

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Spin-crossover in iron() coordination compounds with 2,6-bis(benzimidazol-2-yl)pyridine

New journal of chemistry, 2020-04, Vol.44 (15), p.5834-584

2020

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QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids

Molecular informatics, 2012-07, Vol.31 (6-7), p.491-502

2012

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In Silico Design of New Ionic Liquids Based on Quantitative Structure−Property Relationship Models of Ionic Liquid Viscosity

The journal of physical chemistry. B, 2011-01, Vol.115 (1), p.93-98

2011

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Assessment of tautomer distribution using the condensed reaction graph approach

Journal of computer-aided molecular design, 2018-03, Vol.32 (3), p.401-414

2018

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Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context

SAR and QSAR in environmental research, 2019-12, Vol.30 (12), p.879-897

2019

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Publicly available QSPR models for environmental media persistence

SAR and QSAR in environmental research, 2020-07, Vol.31 (7), p.493-510

2020

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Modelling of ready biodegradability based on combined public and industrial data sources

SAR and QSAR in environmental research, 2020-03, Vol.31 (3), p.171-186

2020

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QSPR models for bioconcentration factor (BCF): are they able to predict data of industrial interest?

SAR and QSAR in environmental research, 2019-07, Vol.30 (7), p.507-524

2019

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Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach

Journal of structural chemistry, 2017-07, Vol.58 (4), p.650-656

2017

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Neighboring Structure Visualization on a Grid‐based Layout

Molecular informatics, 2017-10, Vol.36 (10), p.n/a

2017

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Cross-validation strategies in QSPR modelling of chemical reactions

SAR and QSAR in environmental research, 2021-03, Vol.32 (3), p.207-219

2021

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In silico Design, Virtual Screening and Synthesis of Novel Electrolytic Solvents

Molecular informatics, 2019-10, Vol.38 (10), p.e1900014-n/a

2019

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Endocrine disruption: the noise in available data adversely impacts the models' performance

SAR and QSAR in environmental research, 2021-02, Vol.32 (2), p.111-131

2021

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Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

Journal of computer-aided molecular design, 2005-09, Vol.19 (9-10), p.693-703

2005

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Autoignition temperature: comprehensive data analysis and predictive models

SAR and QSAR in environmental research, 2020-08, Vol.31 (8), p.597-613

2020

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Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions

Molecular informatics, 2012-09, Vol.31 (9), p.639-642

2012

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QSAR without borders

Chemical Society reviews, 2020-06, Vol.49 (11), p.3525-3564

2020

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Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions

BioNanoScience, 2018-03, Vol.8 (1), p.384-389

2018

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Estimation of the size of drug-like chemical space based on GDB-17 data

Artificial intelligence in synthetic chemistry: achievements and prospects

Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison

Will we ever be able to accurately predict solubility?

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

GTM-Based QSAR Models and Their Applicability Domains

Spin-crossover in iron() coordination compounds with 2,6-bis(benzimidazol-2-yl)pyridine

QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids

In Silico Design of New Ionic Liquids Based on Quantitative Structure−Property Relationship Models of Ionic Liquid Viscosity

Assessment of tautomer distribution using the condensed reaction graph approach

Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context

Publicly available QSPR models for environmental media persistence

Modelling of ready biodegradability based on combined public and industrial data sources

QSPR models for bioconcentration factor (BCF): are they able to predict data of industrial interest?

Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach

Neighboring Structure Visualization on a Grid‐based Layout

Cross-validation strategies in QSPR modelling of chemical reactions

In silico Design, Virtual Screening and Synthesis of Novel Electrolytic Solvents

Endocrine disruption: the noise in available data adversely impacts the models' performance

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

Autoignition temperature: comprehensive data analysis and predictive models

Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions

QSAR without borders

Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions

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