J. Aires-de-Sousa

发表

Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness

Sunil Gupta, J. Aires-de-Sousa, 2007, Molecular Diversity.

QSAR analysis of phenolic antioxidants using MOLMAP descriptors of local properties.

Sunil Gupta, J. Aires-de-Sousa, S. Matthew, 2006, Bioorganic & medicinal chemistry.

QSPR Modeling of Liquid‐liquid Equilibria in Two‐phase Systems of Water and Ionic Liquid

J. Aires-de-Sousa, J. Esperança, L. Rebelo, 2020, Molecular informatics.

Genome-scale classification of metabolic reactions: a chemoinformatics approach.

J. Aires-de-Sousa, Diogo Latino, 2006, Angewandte Chemie.

Linking Databases of Chemical Reactions to NMR Data: an Exploration of 1H NMR-Based Reaction Classification

J. Aires-de-Sousa, Diogo A. R. S. Latino and, 2007 .

Classification of chemical reactions and chemoinformatic processing of enzymatic transformations.

J. Aires-de-Sousa, Diogo Latino, 2011, Methods in molecular biology.

Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms

Dragos Horvath, Gilles Marcou, Christophe Muller, 2012, J. Chem. Inf. Model..

Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors.

João Aires-de-Sousa, Qing-You Zhang, J. Aires-de-Sousa, 2007 .

Geographical classification of crude oils by Kohonen self-organizing maps

João Aires-de-Sousa, J. Aires-de-Sousa, Ana M. Lobo, 2006 .

Physicochemical Stereodescriptors of Atomic Chiral Centers.

J. Aires-de-Sousa, Qing-You Zhang, 2007 .

Automatic NMR-Based Identification of Chemical Reaction Types in Mixtures of Co-Occurring Reactions

J. Aires-de-Sousa, Diogo Latino, 2014, PloS one.

Mapping Potential Energy Surfaces by Neural Networks : The ethanol/Au(111) interface

Rui P. S. Fartaria, J. Aires-de-Sousa, Diogo Latino, 2008 .

Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation

J. Aires-de-Sousa, Diogo Latino, F. Freitas, 2007 .

Physicochemical Stereodescriptors of Atomic Chiral Centers

Qing-You Zhang, João Aires-de-Sousa, J. Aires-de-Sousa, 2006, J. Chem. Inf. Model..

Machine learning to predict the specific optical rotations of chiral fluorinated molecules.

J. Aires-de-Sousa, Qing-You Zhang, Yanmei Zhou, 2019, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Exploration of automatic learning to establish relationships between the molecular structure of chiral ionic liquids and the specific optical rotation

J. Aires-de-Sousa, Qing-You Zhang, Yanmei Zhou, 2018 .

Synthesis and properties of new functionalized guanidinium based ionic liquids as non-toxic versatile organic materials

J. Aires-de-Sousa, G. Carrera, C. Afonso, 2010 .

Geographical classification of weathered crude oil samples with unsupervised self-organizing maps and a consensus criterion

M. P. Gómez-Carracedo, J. Aires-de-Sousa, J. Andrade, 2010 .

Prediction of enantiomeric selectivity in chromatography. Application of conformation-dependent and conformation-independent descriptors of molecular chirality.

Johann Gasteiger, João Aires-de-Sousa, J. Aires-de-Sousa, 2002, Journal of molecular graphics & modelling.

Representation of Molecular Chirality

J. Aires-de-Sousa, 2008 .

Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity.

Vasyl Kovalishyn, João Aires-de-Sousa, Jorge Ramos, 2014, European journal of medicinal chemistry.

Multivariate statistical approaches for wine classification based on low molecular weight phenolic compounds

J. Aires-de-Sousa, F. Rei, A. C. Freitas, 2012 .

Estimation of Mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors.

J. Aires-de-Sousa, Diogo Latino, Florbela Pereira, 2011, The Journal of organic chemistry.

Asymmetric synthesis of N-aryl aziridines

Andrew J. P. White, David J. Williams, J. Aires-de-Sousa, 2002 .

A new enantioselective synthesis of N-arylaziridines by phase-transfer catalysis

J. Aires-de-Sousa, A. M. Lobo, S. Prabhakar, 1996 .

Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies

J. Aires-de-Sousa, M. Belsley, M. Raposo, 2018, Molecules.

Machine learning prediction of UV–Vis spectra features of organic compounds related to photoreactive potential

J. Aires-de-Sousa, Florbela Pereira, R. Mamede, 2021, Scientific Reports.

New Description of Molecular Chirality and Its Application to the Prediction of the Preferred Enantiomer in Stereoselective Reactions

Johann Gasteiger, João Aires-de-Sousa, J. Aires-de-Sousa, 2001, J. Chem. Inf. Comput. Sci..

Computational Methodologies in the Exploration of Marine Natural Product Leads

Florbela Pereira, Joao Aires-de-Sousa, J. Aires-de-Sousa, 2018, Marine drugs.

Prediction of 1H NMR chemical shifts using neural networks.

Johann Gasteiger, João Aires-de-Sousa, Markus C. Hemmer, 2002, Analytical chemistry.

Prediction of 1 H NMR Chemical Shifts Using Neural Networks

Johann Gasteiger, João Aires-de-Sousa, Markus C. Hemmer, 2022 .

Fragmentation pattern of amides by EI and HRESI: study of protonation sites using DFT-3LYP data

J. Aires-de-Sousa, N. Lopes, M. Scotti, 2018, RSC advances.

Representation of DNA sequences with virtual potentials and their processing by (SEQREP) Kohonen self-organizing maps

João Aires-de-Sousa, Luisa Aires-de-Sousa, J. Aires-de-Sousa, 2003, Bioinform..

Combining Kohonen neural networks and variable selection by classification trees to cluster road soil samples

M. P. Gómez-Carracedo, João Aires-de-Sousa, Gonçalo V. S. M. Carrera, 2010 .

Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells.

Maria-José U. Ferreira, J. Aires-de-Sousa, G. Spengler, 2020, European journal of medicinal chemistry.

Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals

Qing-You Zhang, Chengcheng Wu, Florbela Pereira, 2017, J. Chem. Inf. Model..

Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests

Diogo A. R. S. Latino, João Aires-de-Sousa, J. Aires-de-Sousa, 2009, J. Chem. Inf. Model..

Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids

João Aires-de-Sousa, Gonçalo V. S. M. Carrera, Luís C. Branco, 2008 .

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, J. Chem. Inf. Model..

Approach to Potential Energy Surfaces by Neural Networks. A Review of Recent Work

Diogo A. R. S. Latino, João Aires-de-Sousa, Rui P. S. Fartaria, 2010 .

Structure-based predictions of 1H NMR chemical shifts of sesquiterpene lactones using neural networks

Johann Gasteiger, João Aires-de-Sousa, Fernando B. Da Costa, 2004 .

Prediction of enantioselectivity using chirality codes and Classification and Regression Trees

João Aires-de-Sousa, Michal Daszykowski, Y. Vander Heyden, 2005 .

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Igor V. Tetko, Antony J. Williams, Artem Cherkasov, 2011, J. Comput. Aided Mol. Des..

A big data approach to the ultra-fast prediction of DFT-calculated bond energies

Xiaohui Qu, Diogo A. R. S. Latino, João Aires-de-Sousa, 2013, Journal of Cheminformatics.

Automatic assignment of absolute configuration from 1D NMR data.

J. Aires-de-Sousa, G. Carrera, Qing-You Zhang, 2005, Journal of Organic Chemistry.

Machine learning for the prediction of molecular dipole moments obtained by density functional theory

Florbela Pereira, João Aires-de-Sousa, J. Aires-de-Sousa, 2018, Journal of Cheminformatics.

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Igor V. Tetko, Antony J. Williams, Artem Cherkasov, 2011, J. Cheminformatics.

The Impact of Available Experimental Data on the Prediction of 1H NMR Chemical Shifts by Neural Networks

João Aires-de-Sousa, Yuri Binev, Marta Corvo, 2004, J. Chem. Inf. Model..

Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks

João Aires-de-Sousa, Yuri Binev, J. Aires-de-Sousa, 2004, J. Chem. Inf. Model..

Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors

Qing-You Zhang, João Aires-de-Sousa, J. Aires-de-Sousa, 2007, J. Chem. Inf. Model..

QSAR modeling of antitubercular activity of diverse organic compounds

Cristina Ventura, João Aires-de-Sousa, Vasyl Kovalishyn, 2011 .

Theoretical and experimental studies of aryl-bithiophene based push-pull π-conjugated heterocyclic systems bearing cyanoacetic or rhodanine-3-acetic acid acceptors for SHG nonlinear optical applications

J. Aires-de-Sousa, M. Belsley, M. Raposo, 2018 .

Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps

Qing-You Zhang, Diogo A. R. S. Latino, João Aires-de-Sousa, 2008, Bioinform..

Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers

Qing-You Zhang, João Aires-de-Sousa, J. Aires-de-Sousa, 2005, J. Chem. Inf. Model..

Prediction of 1H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts

João Aires-de-Sousa, Yuri Binev, Maria M. B. Marques, 2007, J. Chem. Inf. Model..

An Arduino-Based Talking Calorimeter for Inclusive Lab Activities

J. Aires-de-Sousa, S. Cavaco, Julio C. B. Fernandes, 2020, Journal of Chemical Education.

Sonified Infrared Spectra and Their Interpretation by Blind and Visually Impaired Students

Florbela Pereira, João Aires-de-Sousa, Paulina Mata, 2013 .

NavMol 3.0: enabling the representation of metabolic reactions by blind users

Sofia Cavaco, Florbela Pereira, João Aires-de-Sousa, 2018, Bioinform..

Synthesis and Biological Evaluation of Hybrid 1,5- and 2,5-Disubstituted Indoles as Potentially New Antitubercular Agents.

J. Aires-de-Sousa, M. Viveiros, J. Ramos, 2017, Medicinal chemistry.

Physico-Chemical Properties of Task-Specific Ionic Liquids

J. Aires-de-Sousa, G. Carrera, C. Afonso, 2011 .

Estimation of Mayr electrophilicity with a quantitative structure-property relationship approach using empirical and DFT descriptors.

J. Aires-de-Sousa, Diogo Latino, Florbela Pereira, 2011, The Journal of organic chemistry.

Prediction of enantiomeric excess in a combinatorial library of catalytic enantioselective reactions.

Johann Gasteiger, João Aires-de-Sousa, J. Aires-de-Sousa, 2005, Journal of combinatorial chemistry.

Chirality Codes and Molecular Structure

Johann Gasteiger, Ivan Gutman, João Aires-de-Sousa, 2004, J. Chem. Inf. Model..

Machine learning of chemical reactivity from databases of organic reactions

João Aires-de-Sousa, Sunil Gupta, Gonçalo V. S. M. Carrera, 2009, J. Comput. Aided Mol. Des..

Verifying Wine Origin: A Neural Network Approach

João Aires-de-Sousa, J. Aires-de-Sousa, 1996, American Journal of Enology and Viticulture.

Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data

J. Aires-de-Sousa, Wanli Li, Qingyou Zhang, 2022, Molecular Informatics.

MOLinsight: A Web Portal for the Processing of Molecular Structures by Blind Students

Florbela Pereira, João Aires-de-Sousa, Paulina Mata, 2011 .

JATOON: Java tools for neural networks

João Aires-de-Sousa, J. Aires-de-Sousa, 2002 .

Data Visualization and Analysis Using Kohonen Self‐Organizing Maps

João Aires-de-Sousa, J. Aires-de-Sousa, 2017 .

Automatic Perception of Chemical Similarities Between Metabolic Pathways

João Aires-de-Sousa, J. Aires-de-Sousa, Diogo Latino, 2012, Molecular informatics.

Estimation of melting points of pyridinium bromide ionic liquids with decision trees and neural networks

João Aires-de-Sousa, Gonçalo V. S. M. Carrera, J. Aires-de-Sousa, 2005 .