Nome |
# |
How to weight Hasse matrices and reduce incomparabilities, file e39773b2-f702-35a3-e053-3a05fe0aac26
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386
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In Silico prediction of cytochrome P450-drug interaction: QSARs for CYP3a4 and CYP2C9, file e39773b3-377f-35a3-e053-3a05fe0aac26
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238
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Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems, file e39773b3-5151-35a3-e053-3a05fe0aac26
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217
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Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity, file e39773b4-f199-35a3-e053-3a05fe0aac26
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214
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Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions, file e39773b1-d238-35a3-e053-3a05fe0aac26
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184
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Comparison of Different Approaches to Define the Applicability Domain of QSAR Models, file e39773b1-bd45-35a3-e053-3a05fe0aac26
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149
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Autobiography of Roberto Todeschini, file e39773b3-adc3-35a3-e053-3a05fe0aac26
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130
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Application of the weighted Power-Weakness Ratio (wPWR) as a fusion rule in Ligand-Based virtual screening, file e39773b3-348a-35a3-e053-3a05fe0aac26
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84
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Similarity/Diversity Indices on Incidence Matrices Containing Missing Values, file e39773b6-35c6-35a3-e053-3a05fe0aac26
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84
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A QSTR-based expert system to predict sweetness of molecules, file e39773b7-9308-35a3-e053-3a05fe0aac26
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79
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Chemometrics and QSAR: fundamentals and perspectives, file e39773b2-2fdf-35a3-e053-3a05fe0aac26
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69
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A New Similarity/Diversity Measure for the Characterization of DNA Sequences, file e39773b1-31fe-35a3-e053-3a05fe0aac26
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38
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Nuclear receptor modulators: Catching information by machine learning, file e39773b7-dde7-35a3-e053-3a05fe0aac26
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38
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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, file 808d9c6b-b585-4e79-ae9a-7704619ed2b6
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22
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Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data, file 515ca061-77c7-4c88-b8b5-8c41fbf3f370
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17
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Kernel-based mapping of reliability in predictions for consensus modelling, file b8aaa772-c8ac-40a7-a9e2-9bed42ebdb66
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4
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Classification-based Machine Learning Approaches to Predict the Taste of Molecules: A Review, file 3a182869-86da-4e6c-8e12-793f56f38e8c
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2
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Effectiveness of molecular fingerprints for exploring the chemical space of natural products, file 4d8418b4-8cc7-4373-a806-fb6861e6e909
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2
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N3 and BNN: two new similarity based classification methods in comparison with other classifiers, file e39773b2-c595-35a3-e053-3a05fe0aac26
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2
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Recent advances in consensus modelling of multiple analytical chemical data, file e39773b2-c9a2-35a3-e053-3a05fe0aac26
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2
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Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models, file e39773b3-5171-35a3-e053-3a05fe0aac26
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2
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Mixtures, metabolites, ionic liquids: a new measure to evaluate similarity between complex chemical systems. In Abstract book of the 21st EuroQSAR, file e39773b3-58b2-35a3-e053-3a05fe0aac26
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2
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Detecting activity-rich structural regions by a new chemoinformatic approach: Mapping of Activity through Dichotomic Scores (MADS), file e39773b4-e4d6-35a3-e053-3a05fe0aac26
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2
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Detecting activity-rich structural regions by a new chemoinformatic approach: Mapping of Activity through Dichotomic Scores (MADS), file e39773b4-e4d7-35a3-e053-3a05fe0aac26
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2
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QSAR models to predict Acute Oral Systemic Toxicity, file e39773b4-e4e2-35a3-e053-3a05fe0aac26
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2
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Multivariate classification of Chianti red wines based on massive sampling and ICP-MS element composition, file e39773b4-fe19-35a3-e053-3a05fe0aac26
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2
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Consensus Prediction of Androgen Receptor Activity within the CoMPARA Project, file e39773b5-740b-35a3-e053-3a05fe0aac26
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2
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Recent Advances in High-Level Fusion Methods to Classify Multiple Analytical Chemical Data, file e39773b5-b730-35a3-e053-3a05fe0aac26
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2
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A new concept of higher-order similarity and the role of distance/similarity measures in local classification methods, file e39773b8-4d17-35a3-e053-3a05fe0aac26
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2
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A novel unsupervised method for reducing the dimensionality of large QSAR datasets., file e39773b2-3d7d-35a3-e053-3a05fe0aac26
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1
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Comparison of approaches to define Applicability Domain for the application of QSAR models, file e39773b2-4351-35a3-e053-3a05fe0aac26
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1
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Environmental chemoinformatics for REACH, file e39773b2-4356-35a3-e053-3a05fe0aac26
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1
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Local models for the prediction of acute toxicity to Daphnia magna, file e39773b2-5d0a-35a3-e053-3a05fe0aac26
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1
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Recent advancements to define the applicability domain of qsar models, file e39773b2-63d7-35a3-e053-3a05fe0aac26
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1
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Reshaped sequential replacement algorithm (RSR) for variable selection, file e39773b2-63f1-35a3-e053-3a05fe0aac26
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1
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K-contractive map (k-cm) for classification, file e39773b2-65b0-35a3-e053-3a05fe0aac26
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1
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Recent advances in consensus modelling of multiple analytical chemical data, file e39773b2-b3a1-35a3-e053-3a05fe0aac26
|
1
|
N3 and BNN: two new similarity based classification methods in comparison with other classifiers, file e39773b2-b5c4-35a3-e053-3a05fe0aac26
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1
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QSAR Modeling: Where Have You Been? Where Are You Going To?, file e39773b2-fb4e-35a3-e053-3a05fe0aac26
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1
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Quantitative structure–activity relationships to predict sweet and non-sweet tastes, file e39773b3-19aa-35a3-e053-3a05fe0aac26
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1
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Integration of QSAR ready biodegradability predictions by means of qualitative consensus, file e39773b3-5a85-35a3-e053-3a05fe0aac26
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1
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Exploiting the potential of molecular descriptors through data-fusion strategies: A case study on Cytochrome P450, file e39773b3-5a88-35a3-e053-3a05fe0aac26
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1
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Data integration to increase quality and reliability of QSAR predictions., file e39773b3-cd23-35a3-e053-3a05fe0aac26
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1
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Regulatory assessment of aquatic bioaccumulation: a contribution from QSAR and chemometrics., file e39773b4-2258-35a3-e053-3a05fe0aac26
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1
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QSAR models to predict properties of dyes for regulatory use, file e39773b4-e127-35a3-e053-3a05fe0aac26
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1
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QSAR models to predict properties of dyes for regulatory use, file e39773b4-e128-35a3-e053-3a05fe0aac26
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1
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QSAR models to predict Acute Oral Systemic Toxicity, file e39773b4-e4e0-35a3-e053-3a05fe0aac26
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1
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QSAR models to predict properties of dyes for regulatory use, file e39773b4-ea32-35a3-e053-3a05fe0aac26
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1
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Detecting activity-rich structural regions by a new chemoinformatic approach: Mapping of Activity through Dichotomic Scores (MADS), file e39773b4-ea34-35a3-e053-3a05fe0aac26
|
1
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Similarity/diversity indices on incidence matrices containing missing values, file e39773b5-98f7-35a3-e053-3a05fe0aac26
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1
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Deep Ranking Analysis by Power Eigenvectors (DRAPE): A wizard for ranking and multi-criteria decision making, file e39773b5-d6b7-35a3-e053-3a05fe0aac26
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1
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A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas), file e39773b8-4d2a-35a3-e053-3a05fe0aac26
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1
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Multivariate comparison of classification performance measures, file e39773b8-534b-35a3-e053-3a05fe0aac26
|
1
|
Beware of Unreliable Q2! A Comparative Study of Regression Metrics for Predictivity Assessment of QSAR Models, file e39773b8-534c-35a3-e053-3a05fe0aac26
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1
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Totale |
2.004 |