Conformation-Dependent Chirality Code Based on Electronegativity and its Applications
Joao A , Xu L , Zhang Qy , Leng Jy
Chinese Journal of Analytical Chemistry 39 ( 2) 257 -260
3
2011
Theoretical DFT studies of pyridazine based push-pull π-conjugated heterocyclic systems for SHG nonlinear optics
João Aires de Sousa , M Manuela M Raposo ,
2018
Expert System for Predicting Reaction Conditions: The Michael Reaction Case
G. Marcou , J. Aires de Sousa , D. A. R. S. Latino , A. de Luca
Journal of Chemical Information and Modeling 55 ( 2) 239 -250
65
2015
Verifying Wine Origin: A Neural Network Approach
J. Aires-De-Sousa
American Journal of Enology and Viticulture 47 ( 4) 410 -414
24
1996
ORAL PRES.: Prediction of enantioselectivity using CART.
S. Caetano , Yvan Vander Heyden , J. Aires-De-Sousa
2004
Representation of DNA sequences with virtual potentials and their processing by (SEQREP) Kohonen self-organizing maps
J. Aires-de-Sousa , L. Aires-de-Sousa
Bioinformatics 19 ( 1) 30 -36
10
2003
Fragmentation pattern of amides by EI and HRESI: study of protonation sites using DFT-3LYP data
H. H. Fokoue , J. V. Marques , M. V. Correia , L. F. Yamaguchi
RSC Advances 8 ( 38) 21407 -21413
4
2018
Geographical classification of weathered crude oil samples with unsupervised self-organizing maps and a consensus criterion
C. Borges , M.P. Gómez-Carracedo , J.M. Andrade , M.F. Duarte
Chemometrics and Intelligent Laboratory Systems 101 ( 1) 43 -55
13
2010
Combining Kohonen neural networks and variable selection by classification trees to cluster road soil samples
M.P. Gómez-Carracedo , J.M. Andrade , G.V.S.M. Carrera , J. Aires-de-Sousa
Chemometrics and Intelligent Laboratory Systems 102 ( 1) 20 -34
14
2010
Prediction of enantioselectivity using chirality codes and Classification and Regression Trees.
S. Caetano , J. Aires-de-Sousa , M. Daszykowski , Y. Vander Heyden
Analytica Chimica Acta 544 ( 1) 315 -326
35
2005
Comparing roadsoils pollution patterns extracted by MOLMAP and classical three-way decomposition methods
M.P. Gómez-Carracedo , D. Ballabio , J.M. Andrade , J. Aires-de-Sousa
Analytica Chimica Acta 677 ( 1) 64 -71
1
2010
QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
K. Klimenko J. M. Inês J. M. Esperança L. P. Rebelo J. Aires‐ de‐Sousa G. V. S. M. Carrera
Molecular Informatics 39 ( 9) 2000001
2020
Prediction of the Phase Composition Profile of Three‐Compound Mixtures in Liquid‐Liquid Equilibrium: A Chemoinformatics Approach
Gonçalo VSM Carrera , Mariana L Cruz , Kyrylo Klimenko , José MSS Esperança
ChemPhysChem 23 ( 24) e202200300 -e202200300
2022
Estimation of melting points of pyridinium bromide ionic liquids with decision trees and neural networks
Gon�alo Carrera , Jo�o Aires-de-Sousa
Green Chemistry 7 ( 1) 20 -27
71
2005
MOLinsight: A Web Portal for the Processing of Molecular Structures by Blind Students
Florbela Pereira , João Aires-de-Sousa , Vasco D. B. Bonifácio , Paulina Mata
Journal of Chemical Education 88 ( 3) 361 -362
19
2011
Expert system for predicting reaction conditions: The Michael reaction case
D Horvath , A De Luca , A Varnek , D Latino
Representation of molecular chirality
João Aires‐De‐Sousa
Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes 1062 -1078
8
2003
GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit
Joao Aires‐de‐Sousa
Molecular Informatics 43 ( 1) e202300190 -e202300190
3
2024
Machine Learning to Predict Homolytic Dissociation Energies of C− H Bonds: Calibration of DFT‐based Models with Experimental Data
Wanli Li , Yue Luan , Qingyou Zhang , Joao Aires‐de‐Sousa
Molecular Informatics 42 ( 1) 2200193 -2200193
2
2023
BIOL 66-Genome-scale classification of enzymatic reactions and pathways with self-organizing maps
Joao M Aires-de-Sousa
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235
2008