| Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ... Journal of computer-aided molecular design 25, 533-554, 2011 | 593 | 2011 |
| Prediction of 1H NMR Chemical Shifts Using Neural Networks J Aires-de-Sousa, MC Hemmer, J Gasteiger Analytical Chemistry 74 (1), 80-90, 2002 | 261 | 2002 |
| Machine learning methods to predict density functional theory B3LYP energies of HOMO and LUMO orbitals F Pereira, K Xiao, DARS Latino, C Wu, Q Zhang, J Aires-de-Sousa Journal of chemical information and modeling 57 (1), 11-21, 2017 | 172 | 2017 |
| Design, synthesis and biological evaluation of novel isoniazid derivatives with potent antitubercular activity F Martins, S Santos, C Ventura, R Elvas-Leitão, L Santos, S Vitorino, ... European journal of medicinal chemistry 81, 119-138, 2014 | 127 | 2014 |
| Random forest prediction of mutagenicity from empirical physicochemical descriptors QY Zhang, J Aires-de-Sousa Journal of chemical information and modeling 47 (1), 1-8, 2007 | 113 | 2007 |
| Estimation of melting points of pyridinium bromide ionic liquids with decision trees and neural networks G Carrera, J Aires-de-Sousa Green Chemistry 7 (1), 20-27, 2005 | 99 | 2005 |
| Computational methodologies in the exploration of marine natural product leads F Pereira, J Aires-de-Sousa Marine Drugs 16 (7), 236, 2018 | 96 | 2018 |
| Structure-based classification of chemical reactions without assignment of reaction centers QY Zhang, J Aires-de-Sousa Journal of chemical information and modeling 45 (6), 1775-1783, 2005 | 94 | 2005 |
| Expert system for predicting reaction conditions: the Michael reaction case G Marcou, J Aires de Sousa, DARS Latino, A de Luca, D Horvath, ... Journal of chemical information and modeling 55 (2), 239-250, 2015 | 87 | 2015 |
| A new enantioselective synthesis of N-arylaziridines by phase-transfer catalysis J Aires-de-Sousa, AM Lobo, S Prabhakar Tetrahedron letters 37 (18), 3183-3186, 1996 | 87 | 1996 |
| New description of molecular chirality and its application to the prediction of the preferred enantiomer in stereoselective reactions J Aires-de-Sousa, J Gasteiger Journal of chemical information and computer sciences 41 (2), 369-375, 2001 | 85 | 2001 |
| Structure-Based Predictions of 1H NMR Chemical Shifts Using Feed-Forward Neural Networks Y Binev, J Aires-de-Sousa Journal of chemical information and computer sciences 44 (3), 940-945, 2004 | 84 | 2004 |
| Prediction of 1H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts Y Binev, MMB Marques, J Aires-de-Sousa Journal of chemical information and modeling 47 (6), 2089-2097, 2007 | 81 | 2007 |
| Prediction of enantiomeric selectivity in chromatography: Application of conformation-dependent and conformation-independent descriptors of molecular chirality J Aires-de-Sousa, J Gasteiger Journal of Molecular Graphics and Modelling 20 (5), 373-388, 2002 | 74 | 2002 |
| A big data approach to the ultra-fast prediction of DFT-calculated bond energies X Qu, DARS Latino, J Aires-de-Sousa Journal of cheminformatics 5, 1-13, 2013 | 70 | 2013 |
| QSAR analysis of phenolic antioxidants using MOLMAP descriptors of local properties S Gupta, S Matthew, PM Abreu, J Aires-de-Sousa Bioorganic & medicinal chemistry 14 (4), 1199-1206, 2006 | 64 | 2006 |
| Geographical classification of crude oils by Kohonen self-organizing maps AM Fonseca, JL Biscaya, J Aires-de-Sousa, AM Lobo Analytica Chimica Acta 556 (2), 374-382, 2006 | 64 | 2006 |
| Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness S Gupta, J Aires-de-Sousa Molecular Diversity 11, 23-36, 2007 | 58 | 2007 |
| Exploration of quantitative structure–property relationships (QSPR) for the design of new guanidinium ionic liquids GVSM Carrera, LC Branco, J Aires-de-Sousa, CAM Afonso Tetrahedron 64 (9), 2216-2224, 2008 | 56 | 2008 |
| 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 (1-2), 315-326, 2005 | 55 | 2005 |
