| scholarly article | Q13442814 |
| P356 | DOI | 10.1080/10408340600969601 |
| P50 | author | Egon Willighagen | Q20895241 |
| Lutgarde Buydens | Q27061944 | ||
| Ron Wehrens | Q27134800 | ||
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| On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors | Q27134659 | ||
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| Chemical Markup, XML, and the World Wide Web. 6. CMLReact, an XML Vocabulary for Chemical Reactions | Q27162658 | ||
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| The KEGG databases at GenomeNet | Q27933576 | ||
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| Harvesting chemical information from the Internet using a distributed approach: ChemXtreme | Q33237550 | ||
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| The Problem of Overfitting | Q37414344 | ||
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| Text Influenced Molecular Indexing (TIMI): a literature database mining approach that handles text and chemistry | Q38428042 | ||
| History of the enzyme nomenclature system | Q38554378 | ||
| Comparison of support vector machine and artificial neural network systems for drug/nondrug classification | Q40547931 | ||
| 4D-fingerprints, universal QSAR and QSPR descriptors | Q45077393 | ||
| Nuclear magnetic resonance (NMR) and quantitative structure-activity relationship (QSAR) studies on the transacylation reactivity of model 1beta-O-acyl glucuronides. II: QSAR modelling of the reaction using both computational and experimental NMR pa | Q46375097 | ||
| The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies | Q46633192 | ||
| Spectroscopic QSAR methods and self-organizing molecular field analysis for relating molecular structure and estrogenic activity | Q47370674 | ||
| Support vector machines for the estimation of aqueous solubility | Q47370764 | ||
| Chemical documents: machine understanding and automated information extraction | Q47401371 | ||
| Modified particle swarm optimization algorithm for variable selection in MLR and PLS modeling: QSAR studies of antagonism of angiotensin II antagonists | Q47439383 | ||
| Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins | Q47746759 | ||
| Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique | Q47997556 | ||
| Assessing model fit by cross-validation | Q48017733 | ||
| Modified ant colony optimization algorithm for variable selection in QSAR modeling: QSAR studies of cyclooxygenase inhibitors | Q51389242 | ||
| Development of binary classification of structural chromosome aberrations for a diverse set of organic compounds from molecular structure | Q51839258 | ||
| Prediction of protein retention times in anion-exchange chromatography systems using support vector regression | Q52027972 | ||
| A new class of molecular shape descriptors. 1. Theory and properties | Q52043966 | ||
| A new descriptor for structure-property and structure-activity correlations | Q52060673 | ||
| Electronic eigenvalue (EEVA): a new QSAR/QSPR descriptor for electronic substituent effects based on molecular orbital energies. A QSAR approach to the Ah receptor binding affinity of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and d | Q52077210 | ||
| Validated QSAR prediction of OH tropospheric degradation of VOCs: splitting into training-test sets and consensus modeling. | Q54132268 | ||
| The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models | Q56432345 | ||
| Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach | Q56977845 | ||
| Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers | Q56977881 | ||
| Detecting “bad” regression models: multicriteria fitness functions in regression analysis | Q58627634 | ||
| Structural Determination of Paraffin Boiling Points | Q60167306 | ||
| A generalized expression for the similarity of spectra: application to powder diffraction pattern classification | Q60176585 | ||
| Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism | Q60648013 | ||
| Wavelength selection with Tabu Search | Q61649547 | ||
| Bootstrapping principal component regression models | Q61649624 | ||
| Yet Another Representation of Molecular Structure | Q62926016 | ||
| Handbook of Molecular Descriptors | Q62968825 | ||
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| A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part II. Practical applications | Q64168641 | ||
| Uniform-length molecular descriptors for quantitative structureâ property relationships (QSPR) and quantitative structureâ activity relationships (QSAR): classification studies and similarity searching | Q64168642 | ||
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| PLS modeling of chimeric MS04/MSH-peptide and MC1/MC3-receptor interactions reveals a novel method for the analysis of ligand-receptor interactions | Q73849375 | ||
| P433 | issue | 3-4 | |
| P407 | language of work or name | English | Q1860 |
| P921 | main subject | chemometrics | Q910067 |
| cheminformatics | Q910164 | ||
| P1104 | number of pages | 10 | |
| P304 | page(s) | 189-198 | |
| P577 | publication date | 2006-12-01 | |
| P1433 | published in | Critical Reviews in Analytical Chemistry | Q3002926 |
| P1476 | title | Molecular Chemometrics | |
| P478 | volume | 36 |
| Q31724476 | A transcriptomics data-driven gene space accurately predicts liver cytopathology and drug-induced liver injury |
| Q27943534 | Basic validation procedures for regression models in QSAR and QSPR studies: theory and application |
| Q27062639 | Linking the Resource Description Framework to cheminformatics and proteochemometrics |
| Q80609361 | Prediction of toxicity of nitrobenzenes using ab initio and least squares support vector machines |
| Q27943535 | Process Analytical Chemistry |
| Q83833667 | Why is chemical synthesis and property optimization easier than expected? |
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