| 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 | 86 | 2014 |
| 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 | 64 | 2017 |
| enviPath–The environmental contaminant biotransformation pathway resource J Wicker, T Lorsbach, M Gütlein, E Schmid, D Latino, S Kramer, K Fenner Nucleic acids research 44 (D1), D502-D508, 2016 | 60 | 2016 |
| Assignment of EC numbers to enzymatic reactions with MOLMAP reaction descriptors and random forests DARS Latino, J Aires-de-Sousa Journal of chemical information and modeling 49 (7), 1839-1846, 2009 | 41 | 2009 |
| Comparison of multiple linear regressions and neural networks based QSAR models for the design of new antitubercular compounds C Ventura, DARS Latino, F Martins European journal of medicinal chemistry 70, 831-845, 2013 | 40 | 2013 |
| Genome-scale classification of metabolic reactions and assignment of EC numbers with self-organizing maps DARS Latino, QY Zhang, J Aires-de-Sousa Bioinformatics 24 (19), 2236-2244, 2008 | 40 | 2008 |
| 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 | 38 | 2015 |
| Genome‐scale classification of metabolic reactions: a chemoinformatics approach DARS Latino, J Aires‐de‐Sousa Angewandte Chemie 118 (13), 2120-2123, 2006 | 38 | 2006 |
| Genome‐scale classification of metabolic reactions: a chemoinformatics approach DARS Latino, J Aires‐de‐Sousa Angewandte Chemie 118 (13), 2120-2123, 2006 | 38 | 2006 |
| 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), 1-13, 2013 | 37 | 2013 |
| A chemoinformatics approach to the discovery of lead-like molecules from marine and microbial sources en route to antitumor and antibiotic drugs F Pereira, DARS Latino, SP Gaudêncio Marine drugs 12 (2), 757-778, 2014 | 25 | 2014 |
| Mapping potential energy surfaces by neural networks: The ethanol/Au (1 1 1) interface DARS Latino, RPS Fartaria, FFM Freitas, J Aires-de-Sousa, ... Journal of Electroanalytical Chemistry 624 (1-2), 109-120, 2008 | 24 | 2008 |
| Eawag-Soil in enviPath: a new resource for exploring regulatory pesticide soil biodegradation pathways and half-life data DARS Latino, J Wicker, M Gütlein, E Schmid, S Kramer, K Fenner Environmental Science: Processes & Impacts 19 (3), 449-464, 2017 | 23 | 2017 |
| Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation DARS Latino, FFM Freitas, J Aires‐De‐Sousa, FMS Silva Fernandes International Journal of Quantum Chemistry 107 (11), 2120-2132, 2007 | 19 | 2007 |
| Estimation of mayr electrophilicity with a quantitative structure–property relationship approach using empirical and DFT descriptors F Pereira, DARS Latino, J Aires-de-Sousa The Journal of organic chemistry 76 (22), 9312-9319, 2011 | 16 | 2011 |
| QSAR-assisted virtual screening of lead-like molecules from marine and microbial natural sources for antitumor and antibiotic drug discovery F Pereira, DARS Latino, SP Gaudêncio Molecules 20 (3), 4848-4873, 2015 | 15 | 2015 |
| Evaluating the environmental parameters that determine aerobic biodegradation half-lives of pesticides in soil with a multivariable approach Y Wang, A Lai, D Latino, K Fenner, DE Helbling Chemosphere 209, 430-438, 2018 | 12 | 2018 |
| Approach to potential energy surfaces by neural networks. A review of recent work DARS Latino, RPS Fartaria, FFM Freitas, J Aires‐De‐Sousa, ... International Journal of Quantum Chemistry 110 (2), 432-445, 2010 | 12 | 2010 |
| A QSPR approach for the fast estimation of DFT/NBO partial atomic charges Q Zhang, F Zheng, R Fartaria, DARS Latino, X Qu, T Campos, T Zhao, ... Chemometrics and Intelligent Laboratory Systems 134, 158-163, 2014 | 11 | 2014 |
| Linking databases of chemical reactions to NMR data: An exploration of 1H NMR-based reaction classification DARS Latino, J Aires-de-Sousa Analytical Chemistry 79 (3), 854-862, 2007 | 11 | 2007 |
Kathrin FennerSenior Scientist in Environmental Chemistry, EawagVerified email at eawag.ch
