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Multivariate comparison of classification performance measures

Chemometrics and intelligent laboratory systems, 2018-03, Vol.174, p.33-44

2018

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Molecular Descriptors for Chemoinformatics

2nd ed., rev. and enl., 2009

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Comparison of different approaches to define the applicability domain of QSAR models

Molecules (Basel, Switzerland), 2012-04, Vol.17 (5), p.4791-4810

2012

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In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9

International journal of molecular sciences, 2016-06, Vol.17 (6), p.914-914

2016

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Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.2884-2901

2012

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Parsimonious Optimization of Multitask Neural Network Hyperparameters

Molecules (Basel, Switzerland), 2021-11, Vol.26 (23), p.7254

2021

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QSAR models for bioconcentration: Is the increase in the complexity justified by more accurate predictions?

Chemosphere (Oxford), 2015-05, Vol.127, p.171-179

2015

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Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data

Molecules (Basel, Switzerland), 2022-09, Vol.27 (18), p.5827

2022

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The Kohonen and CP-ANN toolbox: A collection of MATLAB modules for Self Organizing Maps and Counterpropagation Artificial Neural Networks

Chemometrics and intelligent laboratory systems, 2009-10, Vol.98 (2), p.115-122

2009

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Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

Journal of Chemical Information and Modeling, 2008-09, Vol.48 (9), p.1733-1746

2008

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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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Quantitative structure–activity relationships to predict sweet and non-sweet tastes

Theoretical chemistry accounts, 2016-03, Vol.135 (3), Article 66

2016

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Effectiveness of molecular fingerprints for exploring the chemical space of natural products

Journal of cheminformatics, 2024-03, Vol.16 (1), p.35-35, Article 35

2024

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Handbook of Bibliometric Indicators: Quantitative Tools for Studying and Evaluating Research

1, 2016

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A QSTR-Based Expert System to Predict Sweetness of Molecules

Frontiers in chemistry, 2017-07, Vol.5, p.53-53

2017

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Prediction of Acute Aquatic Toxicity toward Daphnia Magna by using the GA-kNN Method

Alternatives to laboratory animals, 2014-03, Vol.42 (1), p.31-41

2014

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Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment

Separations, 2022-10, Vol.9 (10), p.289

2022

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Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

Communications chemistry, 2018-08, Vol.1 (1), Article 44

2018

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Data Analysis in Chemistry and Bio-Medical Sciences

International journal of molecular sciences, 2016-12, Vol.17 (12), p.2105

2016

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Towards global QSAR model building for acute toxicity: Munro database case study

International journal of molecular sciences, 2014-10, Vol.15 (10), p.18162-18174

2014

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Assessing the validity of QSARs for ready biodegradability of chemicals: an applicability domain perspective

Current computer-aided drug design, 2014-01, Vol.10 (2), p.137

2014

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Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors

Journal of Chemical Information and Computer Sciences, 2002-05, Vol.42 (3), p.682-692

2002

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Evaluation of classification performances of minimum spanning trees by 13 different metrics

Match (Mülheim), 2022, Vol.87 (2), p.273-298

2022

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Evaluation of model predictive ability by external validation techniques

Journal of chemometrics, 2010-03, Vol.24 (3-4), p.194-201

2010

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The j-index: a new bibliometric index and multivariate comparisons between other common indices

Scientometrics, 2011-06, Vol.87 (3), p.621-639

Todeschini, Roberto

2011

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Multivariate comparison of classification performance measures

Molecular Descriptors for Chemoinformatics

Comparison of different approaches to define the applicability domain of QSAR models

In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9

Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets

Parsimonious Optimization of Multitask Neural Network Hyperparameters

QSAR models for bioconcentration: Is the increase in the complexity justified by more accurate predictions?

Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data

The Kohonen and CP-ANN toolbox: A collection of MATLAB modules for Self Organizing Maps and Counterpropagation Artificial Neural Networks

Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

Virtual computational chemistry laboratory--design and description

Quantitative structure–activity relationships to predict sweet and non-sweet tastes

Effectiveness of molecular fingerprints for exploring the chemical space of natural products

Handbook of Bibliometric Indicators: Quantitative Tools for Studying and Evaluating Research

A QSTR-Based Expert System to Predict Sweetness of Molecules

Prediction of Acute Aquatic Toxicity toward Daphnia Magna by using the GA-kNN Method

Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment

Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

Data Analysis in Chemistry and Bio-Medical Sciences

Towards global QSAR model building for acute toxicity: Munro database case study

Assessing the validity of QSARs for ready biodegradability of chemicals: an applicability domain perspective

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors

Evaluation of classification performances of minimum spanning trees by 13 different metrics

Evaluation of model predictive ability by external validation techniques

The j-index: a new bibliometric index and multivariate comparisons between other common indices

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