João Aires-de-Sousa

发表

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.

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

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

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..

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.

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..

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..

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 .

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..

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

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

JATOON: Java tools for neural networks

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

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.

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..

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..

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..

Chirality Codes and Molecular Structure

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

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..

QSAR modeling of antitubercular activity of diverse organic compounds

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

2D spatial audio in a molecular navigator/editor for blind and visually impaired users

Sofia Cavaco, Florbela Pereira, João Aires-de-Sousa, 2017 .

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..

Physicochemical Stereodescriptors of Atomic Chiral Centers

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

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..

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..

Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation

Mengyao Chen, João Aires-de-Sousa, Rafael Mamede, 2021, J. Chem. Inf. Model..

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 .

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

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

Automatic Perception of Chemical Similarities Between Metabolic Pathways

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

Machine Learning Estimation of Atom Condensed Fukui Functions

Tanfeng Zhao, João Aires-de-Sousa, Fangfang Zheng, 2016, Molecular informatics.

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 .

Verifying Wine Origin: A Neural Network Approach

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

A QSPR approach for the fast estimation of DFT/NBO partial atomic charges☆

Tanfeng Zhao, Diogo A. R. S. Latino, João Aires-de-Sousa, 2014 .

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 .

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.

Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors.

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

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

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

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.

Prediction of enantioselectivity using chirality codes and Classification and Regression Trees

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

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.

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 1 H NMR Chemical Shifts Using Neural Networks

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

NavMol 2.0 – A Molecular Structure Navigator/Editor for Blind and Visually Impaired Users†

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

Geographical classification of crude oils by Kohonen self-organizing maps

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

Prediction of 1H NMR chemical shifts using neural networks.

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