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Classification tools in chemistry. Part 1: linear models. PLS-DA

Analytical methods, 2013-01, Vol.5 (16), p.3790

2013

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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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Molecular Descriptors for Chemoinformatics

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

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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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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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From the Streets to the Judicial Evidence: Determination of Traditional Illicit Substances in Drug Seizures by a Rapid and Sensitive UHPLC-MS/MS-Based Platform

Molecules (Basel, Switzerland), 2022-12, Vol.28 (1), p.164

2022

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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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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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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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Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis

Separations, 2023-02, Vol.10 (2), p.139

2023

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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.137-147

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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Machine Learning Consensus To Predict the Binding to the Androgen Receptor within the CoMPARA Project

Journal of chemical information and modeling, 2019-05, Vol.59 (5), p.1839-1848

2019

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

Communications chemistry, 2018-09, Vol.1 (1), p.1-1, Article 57

2018

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Expanding Antineoplastic Drugs Surface Monitoring Profiles: Enhancing of Zwitterionic Hydrophilic Interaction Methods

Separations, 2022-02, Vol.9 (2), p.34

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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Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals

Journal of chemical information and modeling, 2013-04, Vol.53 (4), p.867-878

2013

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Classification tools in chemistry. Part 1: linear models. PLS-DA

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

Molecular Descriptors for Chemoinformatics

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

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

From the Streets to the Judicial Evidence: Determination of Traditional Illicit Substances in Drug Seizures by a Rapid and Sensitive UHPLC-MS/MS-Based Platform

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

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

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

Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis

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

Machine Learning Consensus To Predict the Binding to the Androgen Receptor within the CoMPARA Project

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

Expanding Antineoplastic Drugs Surface Monitoring Profiles: Enhancing of Zwitterionic Hydrophilic Interaction Methods

Evaluation of model predictive ability by external validation techniques

Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals

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