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Effectiveness of molecular fingerprints for exploring the chemical space of natural products.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00830-3
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- Article
Artificial Intelligence and Machine Learning Methods to Evaluate Cardiotoxicity following the Adverse Outcome Pathway Frameworks.
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- Toxics, 2024, v. 12, n. 1, p. 87, doi. 10.3390/toxics12010087
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- Article
Enhanced Visualization and Interpretation of XMCD‐PEEM Data Using SOM‐RPM Machine Learning.
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- Advanced Materials Interfaces, 2023, v. 10, n. 36, p. 1, doi. 10.1002/admi.202300581
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- Article
Exploring the Relationship between Polymer Surface Chemistry and Bacterial Attachment Using ToF‐SIMS and Self‐Organizing maps.
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- Advanced Materials Interfaces, 2023, v. 10, n. 9, p. 1, doi. 10.1002/admi.202202334
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- Article
Exploring the Relationship between Polymer Surface Chemistry and Bacterial Attachment Using ToF‐SIMS and Self‐Organizing maps.
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- Advanced Materials Interfaces, 2023, v. 10, n. 9, p. 1, doi. 10.1002/admi.202202334
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- Article
Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis.
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- Separations (2297-8739), 2023, v. 10, n. 2, p. 139, doi. 10.3390/separations10020139
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- Article
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.
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- Molecules, 2023, v. 28, n. 1, p. 164, doi. 10.3390/molecules28010164
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- Article
Improving bitter pit prediction by the use of X-ray fluorescence (XRF): A new approach by multivariate classification.
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- Frontiers in Plant Science, 2022, v. 13, p. 1, doi. 10.3389/fpls.2022.1033308
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- Article
Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment.
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- Separations (2297-8739), 2022, v. 9, n. 10, p. N.PAG, doi. 10.3390/separations9100289
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- Article
Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data.
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- Molecules, 2022, v. 27, n. 18, p. 5827, doi. 10.3390/molecules27185827
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- Article
Predicting molecular activity on nuclear receptors by multitask neural networks.
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- Journal of Chemometrics, 2022, v. 36, n. 2, p. 1, doi. 10.1002/cem.3325
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- Article
Expanding Antineoplastic Drugs Surface Monitoring Profiles: Enhancing of Zwitterionic Hydrophilic Interaction Methods.
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- Separations (2297-8739), 2022, v. 9, n. 2, p. N.PAG, doi. 10.3390/separations9020034
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- Article
Parsimonious Optimization of Multitask Neural Network Hyperparameters.
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- Molecules, 2021, v. 26, n. 23, p. 7254, doi. 10.3390/molecules26237254
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- Article
CATMoS: Collaborative Acute Toxicity Modeling Suite.
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- Environmental Health Perspectives, 2021, v. 129, n. 4, p. 047013-1, doi. 10.1289/EHP8495
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- Article
Traceability of soybeans produced in Argentina based on their trace element profiles.
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- Journal of Chemometrics, 2020, v. 34, n. 12, p. 1, doi. 10.1002/cem.3252
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- Article
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.
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- Environmental Health Perspectives, 2020, v. 128, n. 2, p. 027002-1, doi. 10.1289/EHP5580
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- Article
Integrated QSAR Models to Predict Acute Oral Systemic Toxicity.
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- Molecular Informatics, 2019, v. 38, n. 8/9, p. 1, doi. 10.1002/minf.201800124
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- Article
Capsaicinoids in Chili Habanero by Flow Injection with Coulometric Array Detection.
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- Electroanalysis, 2019, v. 31, n. 5, p. 844, doi. 10.1002/elan.201800705
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- Article
Structural alerts for the identification of bioaccumulative compounds.
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- Integrated Environmental Assessment & Management, 2019, v. 15, n. 1, p. 19, doi. 10.1002/ieam.4085
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- Article
On the Misleading Use of QF32 for QSAR Model Comparison.
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- Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800029
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- Article
Mapping of Activity through Dichotomic Scores (MADS): A new chemoinformatic approach to detect activity‐rich structural regions.
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- Journal of Chemometrics, 2018, v. 32, n. 4, p. 1, doi. 10.1002/cem.2994
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- Article
Nonlinear classification of commercial Mexican tequilas.
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- Journal of Chemometrics, 2017, v. 31, n. 12, p. 1, doi. 10.1002/cem.2939
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- Article
Valorization of Side-Streams from a SSF Biorefinery Plant: Wheat Straw Lignin Purification Study.
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- BioResources, 2017, v. 12, n. 1, p. 1680, doi. 10.15376/biores.12.1.1680-1696
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- Article
Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems.
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- Journal of Cheminformatics, 2016, v. 8, p. 1, doi. 10.1186/s13321-016-0159-x
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- Article
Multi-method Approach to Trace the Geographical Origin of Alpine Milk: a Case Study of Tyrol Region.
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- Food Analytical Methods, 2016, v. 9, n. 5, p. 1262, doi. 10.1007/s12161-015-0308-2
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- Article
Quantitative structure–activity relationships to predict sweet and non-sweet tastes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1812-1
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- Article
Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study.
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- 2014
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- Publication type:
- Case Study
Prediction of Acute Aquatic Toxicity Toward Daphnia magna by using the GA-kNN Method.
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- Alternatives to Laboratory Animals, 2014, v. 42, n. 1, p. 31, doi. 10.1177/026119291404200106
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- Article
Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions.
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- Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-27
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- Article
Comparison of Different Approaches to Define the Applicability Domain of QSAR Models.
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- Molecules, 2012, v. 17, n. 5, p. 4791, doi. 10.3390/molecules17054791
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- Article
A chemometric approach to the environmental problem of predicting toxicity in contaminated sediments.
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- Journal of Chemometrics, 2010, v. 24, n. 7/8, p. 379, doi. 10.1002/cem.1264
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- Article
Evaluation of model predictive ability by external validation techniques.
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- Journal of Chemometrics, 2010, v. 24, n. 3/4, p. 194, doi. 10.1002/cem.1290
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- Article
A New Similarity/Diversity Measure for the Characterization of DNA Sequences.
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- Croatica Chemica Acta, 2008, v. 81, n. 4, p. 657
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- Article
Amperometric electronic tongue for food analysis.
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- Microchimica Acta, 2008, v. 163, n. 1/2, p. 11, doi. 10.1007/s00604-008-0915-8
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- Article
Classification of GC-MS measurements of wines by combining data dimension reduction and variable selection techniques.
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- Journal of Chemometrics, 2008, v. 22, n. 8, p. 457, doi. 10.1002/cem.1173
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- Article