J
João Aires-de-Sousa
Researcher at Universidade Nova de Lisboa
Publications - 82
Citations - 2599
João Aires-de-Sousa is an academic researcher from Universidade Nova de Lisboa. The author has contributed to research in topics: Chirality (chemistry) & Enantioselective synthesis. The author has an hindex of 28, co-authored 78 publications receiving 2213 citations. Previous affiliations of João Aires-de-Sousa include University of Erlangen-Nuremberg.
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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Iurii Sushko,Sergii Novotarskyi,Robert Körner,Anil Kumar Pandey,Matthias Rupp,Wolfram Teetz,Stefan Brandmaier,Ahmed Abdelaziz,Volodymyr V. Prokopenko,Vsevolod Yu. Tanchuk,Roberto Todeschini,Alexandre Varnek,Gilles Marcou,Peter Ertl,Vladimir Potemkin,Maria Grishina,Johann Gasteiger,Christof H. Schwab,Igor I. Baskin,Vladimir A. Palyulin,Eugene V. Radchenko,William J. Welsh,Vladyslav Kholodovych,Dmitriy Chekmarev,Artem Cherkasov,João Aires-de-Sousa,Qingyou Zhang,Andreas Bender,Florian Nigsch,Luc Patiny,Antony J. Williams,Valery Tkachenko,Igor V. Tetko +32 more
TL;DR: The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling and to invite the original authors to contribute their results, make them publicly available, share them with other users and to become members of the growing research community.
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Prediction of 1H NMR chemical shifts using neural networks.
TL;DR: Counterpropagation neural networks were applied to the fast prediction of 1H NMR chemical shifts of CHn groups in organic compounds, and some stereochemical effects could be correctly predicted.
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Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals.
Florbela Pereira,Kaixia Xiao,Diogo A. R. S. Latino,Chengcheng Wu,Qingyou Zhang,João Aires-de-Sousa +5 more
TL;DR: Inclusion of the orbital energy calculated by PM7 as an additional descriptor significantly improved the quality of estimations (reducing the MAE in >30%) and the impact of the quantum chemical calculation protocol was assessed with a subset of compounds.
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Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity.
Filomena Martins,Susana Santos,Cristina Ventura,Ruben Elvas-Leitão,Lídia Santos,Susana Vitorino,Marina Reis,Vanessa Miranda,Henrique F. Correia,João Aires-de-Sousa,Vasyl Kovalishyn,Diogo A. R. S. Latino,Jorge Ramos,Miguel Viveiros +13 more
TL;DR: The QSAR-oriented design, synthesis and in vitro antitubercular activity of several potent isoniazid derivatives (isonicotinoyl hydrazones and isonicotinoys hydrazides) against H37Rv and two resistant Mtb strains are described.
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Estimation of melting points of pyridinium bromide ionic liquids with decision trees and neural networks
TL;DR: In this paper, regression trees were built with an initial pool of 1085 molecular descriptors calculated by DRAGON software for 126 pyridinium bromides, to predict the melting point.