| 1 | Extended multivariate comparison of 68 cluster validity indices. A review | 4.0 | 25 | Citations (PDF) |
| 2 | 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 | 4.4 | 2 | Citations (PDF) |
| 3 | Condensed Phase Membrane Introduction Mass Spectrometry: A Direct Alternative to Fully Exploit the Mass Spectrometry Potential in Environmental Sample Analysis | 2.6 | 7 | Citations (PDF) |
| 4 | Classification-based machine learning approaches to predict the taste of molecules: A review | 7.3 | 30 | Citations (PDF) |
| 5 | Predicting molecular activity on nuclear receptors by multitask neural networks | 2.0 | 19 | Citations (PDF) |
| 6 | Expanding Antineoplastic Drugs Surface Monitoring Profiles: Enhancing of Zwitterionic Hydrophilic Interaction Methods | 2.6 | 4 | Citations (PDF) |
| 7 | Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data | 4.4 | 6 | Citations (PDF) |
| 8 | Identification of Photodegradation Products of Escitalopram in Surface Water by HPLC-MS/MS and Preliminary Characterization of Their Potential Impact on the Environment | 2.6 | 4 | Citations (PDF) |
| 9 | Application of DNA mini-barcoding and infrared spectroscopy for the authentication of the Italian product “bottarga” | 6.3 | 9 | Citations (PDF) |
| 10 | CATMoS: Collaborative Acute Toxicity Modeling Suite | 8.0 | 106 | Citations (PDF) |
| 11 | A MATLAB toolbox for multivariate regression coupled with variable selection | 4.0 | 42 | Citations (PDF) |
| 12 | Parsimonious Optimization of Multitask Neural Network Hyperparameters | 4.4 | 17 | Citations (PDF) |
| 13 | Chemometrics for QSAR Modeling 2020, , 599-634 | | 9 | Citations (PDF) |
| 14 | Deep Ranking Analysis by Power Eigenvectors (DRAPE): A polypharmacology case study | 4.0 | 3 | Citations (PDF) |
| 15 | CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity | 8.0 | 179 | Citations (PDF) |
| 16 | Consensus versus Individual QSARs in Classification: Comparison on a Large-Scale Case Study | 5.0 | 41 | Citations (PDF) |
| 17 | Geographical identification of Chianti red wine based on ICP-MS element composition | 9.5 | 62 | Citations (PDF) |
| 18 | On the Misleading Use of for QSAR Model Comparison | 2.8 | 36 | Citations (PDF) |
| 19 | Structural alerts for the identification of bioaccumulative compounds | 2.9 | 15 | Citations (PDF) |
| 20 | Machine Learning Consensus To Predict the Binding to the Androgen Receptor within the CoMPARA Project | 5.0 | 44 | Citations (PDF) |
| 21 | Integrated QSAR Models to Predict Acute Oral Systemic Toxicity | 2.8 | 37 | Citations (PDF) |
| 22 | Acceptable‐by‐design QSARs to predict the dietary biomagnification of organic chemicals in fish | 2.9 | 9 | Citations (PDF) |
| 23 | Mapping of Activity through Dichotomic Scores (MADS): A new chemoinformatic approach to detect activity‐rich structural regions | 2.0 | 2 | Citations (PDF) |
| 24 | Detecting the bioaccumulation patterns of chemicals through data-driven approaches | 8.5 | 20 | Citations (PDF) |
| 25 | Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity | 5.9 | 54 | Citations (PDF) |
| 26 | Molecular Descriptors 2017, , 2065-2093 | | 58 | Citations (PDF) |
| 27 | Matrix‐based Molecular Descriptors for Prospective Virtual Compound Screening | 2.8 | 25 | Citations (PDF) |
| 28 | A QSTR-Based Expert System to Predict Sweetness of Molecules | 3.6 | 54 | Citations (PDF) |
| 29 | In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9 | 4.5 | 59 | Citations (PDF) |
| 30 | Expert QSAR system for predicting the bioconcentration factor under the REACH regulation | 8.0 | 24 | Citations (PDF) |
| 31 | Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems | 5.5 | 11 | Citations (PDF) |
| 32 | A new concept of higher-order similarity and the role of distance/similarity measures in local classification methods | 4.0 | 33 | Citations (PDF) |
| 33 | Quantitative structure–activity relationships to predict sweet and non-sweet tastes | 1.4 | 37 | Citations (PDF) |
| 34 | Investigating the mechanisms of bioconcentration through QSAR classification trees | 10.3 | 39 | Citations (PDF) |
| 35 | Molecular Descriptors 2016, , 1-29 | | 15 | Citations (PDF) |
| 36 | Impact of medium-distance pollution sources in a Galician suburban site (NW Iberian peninsula) | 8.4 | 11 | Citations (PDF) |
| 37 | QSAR models for bioconcentration: Is the increase in the complexity justified by more accurate predictions? | 8.5 | 49 | Citations (PDF) |
| 38 | N3 and BNN: Two New Similarity Based Classification Methods in Comparison with Other Classifiers | 5.0 | 38 | Citations (PDF) |
| 39 | How to weight Hasse matrices and reduce incomparabilities | 4.0 | 14 | Citations (PDF) |
| 40 | Prediction of Acute Aquatic Toxicity toward <i>Daphnia Magna</i> by using the GA-<i>k</i>NN Method | 2.8 | 68 | Citations (PDF) |
| 41 | Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study | 4.5 | 42 | Citations (PDF) |
| 42 | QSPR STUDY OF RHEOLOGICAL AND MECHANICAL PROPERTIES OF CHLOROPRENE RUBBER ACCELERATORS | 1.3 | 7 | Citations (PDF) |
| 43 | QSAR Modeling: Where Have You Been? Where Are You Going To? | 6.9 | 1,765 | Citations (PDF) |
| 44 | A novel variable reduction method adapted from space-filling designs | 4.0 | 78 | Citations (PDF) |
| 45 | Assessing the Validity of QSARs for Ready Biodegradability of Chemicals: An Applicability Domain Perspective | 1.1 | 32 | Citations (PDF) |
| 46 | Classification tools in chemistry. Part 1: linear models. PLS-DA | 2.6 | 1,122 | Citations (PDF) |
| 47 | Locally centred Mahalanobis distance: A new distance measure with salient features towards outlier detection | 5.9 | 78 | Citations (PDF) |
| 48 | Quantitative Structure–Activity Relationship Models for Ready Biodegradability of Chemicals | 5.0 | 187 | Citations (PDF) |
| 49 | Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions | 5.5 | 84 | Citations (PDF) |
| 50 | Comparison of Different Approaches to Define the Applicability Domain of QSAR Models | 4.4 | 497 | Citations (PDF) |
| 51 | Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets | 5.0 | 199 | Citations (PDF) |
| 52 | Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling | 8.5 | 32 | Citations (PDF) |
| 53 | Relationships between apple texture and rheological parameters by means of multivariate analysis | 4.0 | 24 | Citations (PDF) |
| 54 | Genetic Algorithms for architecture optimisation of Counter-Propagation Artificial Neural Networks | 4.0 | 71 | Citations (PDF) |
| 55 | Structure –Activity Relationships by Autocorrelation Descriptors and Genetic Algorithms 2011, , 60-94 | | 4 | Citations (PDF) |
| 56 | Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data. Part 3. Variable selection in classification | 5.9 | 8 | Citations (PDF) |
| 57 | Evaluation of model predictive ability by external validation techniques | 2.0 | 328 | Citations (PDF) |
| 58 | Molecular Descriptors | 0.0 | 97 | Citations (PDF) |
| 59 | The Kohonen and CP-ANN toolbox: A collection of MATLAB modules for Self Organizing Maps and Counterpropagation Artificial Neural Networks | 4.0 | 119 | Citations (PDF) |
| 60 | Canonical Measure of Correlation (CMC) and Canonical Measure of Distance (CMD) between sets of data | 5.9 | 7 | Citations (PDF) |
| 61 | Comments on the Definition of the <i>Q</i><sup>2</sup> Parameter for QSAR Validation | 5.0 | 553 | Citations (PDF) |
| 62 | Classification of multiway analytical data based on MOLMAP approach | 5.9 | 17 | Citations (PDF) |
| 63 | New QSAR Modelling Approach Based on Ranking Models by Genetic Algorithms - Variable Subset Selection (GA-VSS) 2006, , 181-217 | | 8 | Citations (PDF) |
| 64 | A distance measure between models: a tool for similarity/diversity analysis of model populations | 4.0 | 29 | Citations (PDF) |
| 65 | Detecting “bad” regression models: multicriteria fitness functions in regression analysis | 5.9 | 163 | Citations (PDF) |
| 66 | MobyDigs: software for regression and classification models by genetic algorithms | 0.0 | 35 | Citations (PDF) |
| 67 | Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors | 2.8 | 429 | Citations (PDF) |
| 68 | Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies | 2.8 | 285 | Citations (PDF) |
| 69 | QSAR study on the tropospheric degradation of organic compounds | 8.5 | 69 | Citations (PDF) |
| 70 | Toward an in Vitro Test for the Diagnosis of Allergy to Penicillins. Synthesis, Characterization, and Use of β-Lactam and β-Lactam Metabolite Poly-l-lysines Which Recognize Human IgE Antibodies | 3.9 | 7 | Citations (PDF) |
| 71 | High-performance size-exclusion chromatographic behaviour of substituted benzoylpoly-l-lysines by principal component analysis and molecular dynamics simulation | 3.8 | 5 | Citations (PDF) |
| 72 | Qualitative consensus of QSAR ready biodegradability predictions | 1.7 | 15 | Citations (PDF) |
