João Aires‐de‐Sousa

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

Iurii Sushko, Sergii Novotarskyi, Robert Körner et al. · Journal of Computer-Aided Molecular Design · 2011 · 687 citations · Full text

Pharmacy, Chemistry, Computational Chemistry +16

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

Florbela Pereira, Kaixia Xiao, Diogo A. R. S. Latino et al. · Journal of Chemical Information and Modeling · 2016 · 236 citations

Natural Sciences, Chemistry, Computer Science +17

Prediction of ¹H NMR Chemical Shifts Using Neural Networks

João Aires‐de‐Sousa, Markus C. Hemmer, Johann Gasteiger · Analytical Chemistry · 2001 · 190 citations

Natural Sciences, Chemistry, Medicinal Chemistry +15

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

Filomena Martins, Susana Santos, Cristina Ventura et al. · European Journal of Medicinal Chemistry · 2014 · 124 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +9

Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors

Qingyou Zhang, João Aires‐de‐Sousa · Journal of Chemical Information and Modeling · 2006 · 96 citations

Pharmacy, Toxicology, Molecular Toxicology +16