Search
Leader | 00000nz a2200037n 45 0 | ||
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001 | WKP|Q30503831 (VIAF cluster) (Authority/Source Record) | ||
003 | WKP | ||
005 | 20241121000124.0 | ||
008 | 241121nneanz||abbn n and d | ||
035 | ‡a (WKP)Q30503831 | ||
024 | ‡a 0000-0002-5887-2966 ‡2 orcid | ||
024 | ‡a 6603089025 ‡2 scopus | ||
035 | ‡a (OCoLC)Q30503831 | ||
100 | 0 | ‡a João Aires de Sousa ‡c chercheur ‡9 fr | |
375 | ‡a 1 ‡2 iso5218 | ||
400 | 0 | ‡a João Aires de Sousa ‡c researcher ‡9 en | |
400 | 0 | ‡a João Aires de Sousa ‡c wetenschapper ‡9 nl | |
400 | 0 | ‡a João Aires de Sousa ‡c investigador ‡9 ast | |
400 | 0 | ‡a João Aires de Sousa ‡c ricercatore ‡9 it | |
400 | 0 | ‡a João Aires de Sousa ‡c investigador ‡9 es | |
670 | ‡a Author's A big data approach to the ultra-fast prediction of DFT-calculated bond energies | ||
670 | ‡a Author's Assignment of EC numbers to enzymatic reactions with MOLMAP reaction descriptors and random forests. | ||
670 | ‡a Author's Automatic assignment of absolute configuration from 1D NMR data. | ||
670 | ‡a Author's Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions | ||
670 | ‡a Author's Automatic Perception of Chemical Similarities Between Metabolic Pathways | ||
670 | ‡a Author's Chirality Codes and Molecular Structure | ||
670 | ‡a Author's Combining Kohonen neural networks and variable selection by classification trees to cluster road soil samples | ||
670 | ‡a Author's Comparing roadsoils pollution patterns extracted by MOLMAP and classical three-way decomposition methods | ||
670 | ‡a Author's Correction to Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students | ||
670 | ‡a Author's Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity | ||
670 | ‡a Author's Estimation of Mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors | ||
670 | ‡a Author's Expert system for predicting reaction conditions: the Michael reaction case. | ||
670 | ‡a Author's Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation | ||
670 | ‡a Author's Exploration of quantitative structure–property relationships | ||
670 | ‡a Author's Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids | ||
670 | ‡a Author's Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach | ||
670 | ‡a Author's Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps | ||
670 | ‡a Author's Geographical classification of weathered crude oil samples with unsupervised self-organizing maps and a consensus criterion | ||
670 | ‡a Author's Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation | ||
670 | ‡a Author's Machine Learning Estimation of Atom Condensed Fukui Functions. | ||
670 | ‡a Author's Machine learning for the prediction of molecular dipole moments obtained by density functional theory | ||
670 | ‡a Author's Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals. | ||
670 | ‡a Author's Machine learning of chemical reactivity from databases of organic reactions. | ||
670 | ‡a Author's Machine learning to predict the specific optical rotations of chiral fluorinated molecules | ||
670 | ‡a Author's Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms. | ||
670 | ‡a Author's NavMol 3.0: enabling the representation of metabolic reactions by blind users | ||
670 | ‡a Author's New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions | ||
670 | ‡a Author's Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information | ||
670 | ‡a Author's Physicochemical stereodescriptors of atomic chiral centers. | ||
670 | ‡a Author's Prediction of 1H NMR coupling constants with associative neural networks trained for chemical shifts. | ||
670 | ‡a Author's Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions | ||
670 | ‡a Author's Prediction of enantiomeric selectivity in chromatography | ||
670 | ‡a Author's Prediction of enantioselectivity using chirality codes and Classification and Regression Trees | ||
670 | ‡a Author's QSAR analysis of phenolic antioxidants using MOLMAP descriptors of local properties | ||
670 | ‡a Author's Random forest prediction of mutagenicity from empirical physicochemical descriptors | ||
670 | ‡a Author's Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students | ||
670 | ‡a Author's Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers | ||
670 | ‡a Author's Structure-based predictions of 1H NMR chemical shifts using feed-forward neural networks. | ||
670 | ‡a Author's Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies | ||
670 | ‡a Author's The impact of available experimental data on the prediction of 1H NMR chemical shifts by neural networks | ||
909 | ‡a (orcid) 0000000258872966 ‡9 1 | ||
909 | ‡a (scopus) 6603089025 ‡9 1 | ||
919 | ‡a estimationofmayrelectrophilicitywithaquantitativestructurepropertyrelationshipapproachusingempiricalanddftdescriptors ‡A Estimation of Mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors ‡9 1 | ||
919 | ‡a explorationofautomaticlearningtoestablishrelationshipsbetweenthemolecularstructureofchiralionicliquidsandthespecificopticalrotation ‡A Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation ‡9 1 | ||
919 | ‡a explorationofquantitativestructurepropertyrelationships ‡A Exploration of quantitative structure–property relationships ‡9 1 | ||
919 | ‡a expertsystemforpredictingreactionconditionsthemichaelreactioncase ‡A Expert system for predicting reaction conditions: the Michael reaction case. ‡9 1 | ||
919 | ‡a impactofavailableexperimentaldataonthepredictionof1hnmrchemicalshiftsbyneuralnetworks ‡A The impact of available experimental data on the prediction of 1H NMR chemical shifts by neural networks ‡9 1 | ||
919 | ‡a synthesisofpyridazinederivativesbysuzukimiyauracrosscouplingreactionandevaluationoftheiropticalandelectronicpropertiesthroughexperimentalandtheoreticalstudies ‡A Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies ‡9 1 | ||
919 | ‡a structurebasedpredictionsof1hnmrchemicalshiftsusingfeedforwardneuralnetworks ‡A Structure-based predictions of 1H NMR chemical shifts using feed-forward neural networks. ‡9 1 | ||
919 | ‡a structurebasedclassificationofchemicalreactionswithoutassignmentofreactioncenters ‡A Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers ‡9 1 | ||
919 | ‡a sonifiedinfraredspectraandtheirinterpretationbyblindandvisuallyimpairedstudents ‡A Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students ‡9 1 | ||
919 | ‡a randomforestpredictionofmutagenicityfromempiricalphysicochemicaldescriptors ‡A Random forest prediction of mutagenicity from empirical physicochemical descriptors ‡9 1 | ||
919 | ‡a qsaranalysisofphenolicantioxidantsusingmolmapdescriptorsoflocalproperties ‡A QSAR analysis of phenolic antioxidants using MOLMAP descriptors of local properties ‡9 1 | ||
919 | ‡a predictionofenantioselectivityusingchiralitycodesandclassificationandregressiontrees ‡A Prediction of enantioselectivity using chirality codes and Classification and Regression Trees ‡9 1 | ||
919 | ‡a predictionofenantiomericselectivityinchromatography ‡A Prediction of enantiomeric selectivity in chromatography ‡9 1 | ||
919 | ‡a predictionofenantiomericexcessinacombinatoriallibraryofcatalyticenantioselectivereactions ‡A Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions ‡9 1 | ||
919 | ‡a predictionof1hnmrcouplingconstantswithassociativeneuralnetworkstrainedforchemicalshifts ‡A Prediction of 1H NMR coupling constants with associative neural networks trained for chemical shifts. ‡9 1 | ||
919 | ‡a physicochemicalstereodescriptorsofatomicchiralcenters ‡A Physicochemical stereodescriptors of atomic chiral centers. ‡9 1 | ||
919 | ‡a onlinechemicalmodelingenvironmentochemwebplatformfordatastoragemodeldevelopmentandpublishingofchemicalinformation ‡A Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information ‡9 1 | ||
919 | ‡a newdescriptionofmolecularchiralityanditsapplicationtothepredictionofthepreferredenantiomerinstereoselectivereactions ‡A New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions ‡9 1 | ||
919 | ‡a navmol30enablingtherepresentationofmetabolicreactionsbyblindusers ‡A NavMol 3.0: enabling the representation of metabolic reactions by blind users ‡9 1 | ||
919 | ‡a modelsforidentificationoferroneousatomtoatommappingofreactionsperformedbyautomatedalgorithms ‡A Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms. ‡9 1 | ||
919 | ‡a machinelearningtopredictthespecificopticalrotationsofchiralfluorinatedmolecules ‡A Machine learning to predict the specific optical rotations of chiral fluorinated molecules ‡9 1 | ||
919 | ‡a machinelearningofchemicalreactivityfromdatabasesoforganicreactions ‡A Machine learning of chemical reactivity from databases of organic reactions. ‡9 1 | ||
919 | ‡a machinelearningmethodstopredictdensityfunctionaltheoryb3lypenergiesofhomoandlumoorbitals ‡A Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals. ‡9 1 | ||
919 | ‡a machinelearningforthepredictionofmoleculardipolemomentsobtainedbydensityfunctionaltheory ‡A Machine learning for the prediction of molecular dipole moments obtained by density functional theory ‡9 1 | ||
919 | ‡a machinelearningestimationofatomcondensedfukuifunctions ‡A Machine Learning Estimation of Atom Condensed Fukui Functions. ‡9 1 | ||
919 | ‡a machinelearningclassificationof1chiralcenterorganicmoleculesaccordingtoopticalrotation ‡A Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation ‡9 1 | ||
919 | ‡a geographicalclassificationofweatheredcrudeoilsampleswithunsupervisedselforganizingmapsandaconsensuscriterion ‡A Geographical classification of weathered crude oil samples with unsupervised self-organizing maps and a consensus criterion ‡9 1 | ||
919 | ‡a genomescaleclassificationofmetabolicreactionsandassignmentofecnumberswithselforganizingmaps ‡A Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps ‡9 1 | ||
919 | ‡a genomescaleclassificationofmetabolicreactionsachemoinformaticsapproach ‡A Genome-Scale Classification of Metabolic Reactions: A Chemoinformatics Approach ‡9 1 | ||
919 | ‡a bigdataapproachtotheultrafastpredictionofdftcalculatedbondenergies ‡A A big data approach to the ultra-fast prediction of DFT-calculated bond energies ‡9 1 | ||
919 | ‡a assignmentofecnumberstoenzymaticreactionswithmolmapreactiondescriptorsandrandomforests ‡A Assignment of EC numbers to enzymatic reactions with MOLMAP reaction descriptors and random forests. ‡9 1 | ||
919 | ‡a explorationofquantitativestructurepropertyrelationshipsqsprforthedesignofnewguanidiniumionicliquids ‡A Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids ‡9 1 | ||
919 | ‡a automaticassignmentofabsoluteconfigurationfrom1dnmrdata ‡A Automatic assignment of absolute configuration from 1D NMR data. ‡9 1 | ||
919 | ‡a automaticnmrbasedidentificationofchemicalreactiontypesinmixturesofcooccurringreactions ‡A Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions ‡9 1 | ||
919 | ‡a automaticperceptionofchemicalsimilaritiesbetweenmetabolicpathways ‡A Automatic Perception of Chemical Similarities Between Metabolic Pathways ‡9 1 | ||
919 | ‡a chiralitycodesandmolecularstructure ‡A Chirality Codes and Molecular Structure ‡9 1 | ||
919 | ‡a combiningkohonenneuralnetworksandvariableselectionbyclassificationtreestoclusterroadsoilsamples ‡A Combining Kohonen neural networks and variable selection by classification trees to cluster road soil samples ‡9 1 | ||
919 | ‡a comparingroadsoilspollutionpatternsextractedbymolmapandclassical3waydecompositionmethods ‡A Comparing roadsoils pollution patterns extracted by MOLMAP and classical three-way decomposition methods ‡9 1 | ||
919 | ‡a correctiontosonifiedinfraredspectraandtheirinterpretationbyblindandvisuallyimpairedstudents ‡A Correction to Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students ‡9 1 | ||
919 | ‡a designsynthesisandbiologicalevaluationofnovelisoniazidderivativeswithpotentantitubercularactivity ‡A Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity ‡9 1 | ||
946 | ‡a b ‡9 1 | ||
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