| Predicting pKa Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes R Svobodová Vařeková, S Geidl, CM Ionescu, O Skrehota, M Kudera, ... Journal of chemical information and modeling 51 (8), 1795-1806, 2011 | 72 | 2011 |
| ValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data Bank D Sehnal, R Svobodová Vařeková, L Pravda, CM Ionescu, S Geidl, ... Nucleic acids research 43 (D1), D369-D375, 2015 | 37 | 2015 |
| Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method CM Ionescu, S Geidl, R Svobodová Vařeková, J Koča Journal of chemical information and modeling 53 (10), 2548-2558, 2013 | 31 | 2013 |
| Predicting pK a values from EEM atomic charges RS Vařeková, S Geidl, CM Ionescu, O Skřehota, T Bouchal, D Sehnal, ... Journal of cheminformatics 5, 1-15, 2013 | 25 | 2013 |
| MotiveValidator: interactive web-based validation of ligand and residue structure in biomolecular complexes RS Vařeková, D Jaiswal, D Sehnal, CM Ionescu, S Geidl, L Pravda, ... Nucleic acids research 42 (W1), W227-W233, 2014 | 20 | 2014 |
| How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction? S Geidl, R Svobodová Vařeková, V Bendová, L Petrusek, CM Ionescu, ... Journal of chemical information and modeling 55 (6), 1088-1097, 2015 | 18 | 2015 |
| How the methodology of 3D structure preparation influences the quality of QSPR models? S Geidl, R Beránek, RS Vařeková, T Bouchal, M Brumovský, M Kudera, ... Journal of Cheminformatics 4, 1-1, 2012 | 2 | 2012 |
| ValidatorDB: database of validation results for ligands and non-standard residues from the Protein Data Bank R Svobodová, D Jaiswal, D Sehnal, CM Ionescu, S Geidl, L Pravda, ... | | 2014 |
| How the methodology of 3D structure preparation influences the quality of pKa prediction? S Geidl, R Svobodová Vařeková, L Petrusek, CM Ionescu, D Sehnal, ... | | 2014 |
| Web server for the rapid calculation of empirical atomic charges with QM accuracy S Geidl, D Sehnal, CM Ionescu, R Svobodová Vařeková, P Pant, J Koča | | 2014 |
