| Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine KE Riley, JS Murray, J Fanfrlík, J Řezáč, RJ Solá, MC Concha, FM Ramos, ... Journal of molecular modeling 17, 3309-3318, 2011 | 426 | 2011 |
| Semiempirical quantum chemical PM6 method augmented by dispersion and H-bonding correction terms reliably describes various types of noncovalent complexes J Rezac, J Fanfrlik, D Salahub, P Hobza Journal of Chemical Theory and Computation 5 (7), 1749-1760, 2009 | 419 | 2009 |
| Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds KE Riley, JS Murray, J Fanfrlík, J Řezáč, RJ Solá, MC Concha, FM Ramos, ... Journal of molecular modeling 19, 4651-4659, 2013 | 210 | 2013 |
| Interaction of carboranes with biomolecules: formation of dihydrogen bonds J Fanfrlík, M Lepšík, D Horinek, Z Havlas, P Hobza ChemPhysChem 7 (5), 1100-1105, 2006 | 169 | 2006 |
| Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes P Rezacova, J Pokorná, J Brynda, M Kozisek, P Cígler, M Lepsik, ... Journal of medicinal chemistry 52 (22), 7132-7141, 2009 | 160 | 2009 |
| A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands J Fanfrlik, AK Bronowska, J Rezac, O Přenosil, J Konvalinka, P Hobza The Journal of Physical Chemistry B 114 (39), 12666-12678, 2010 | 148 | 2010 |
| The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics J Fanfrlík, A Přáda, Z Padělková, A Pecina, J Macháček, M Lepšík, ... Angewandte Chemie 126 (38), 10303-10306, 2014 | 145 | 2014 |
| Inorganic polyhedral metallacarborane inhibitors of HIV protease: a new approach to overcoming antiviral resistance M Kožíšek, P Cígler, M Lepšík, J Fanfrlík, P Řezáčová, J Brynda, ... Journal of medicinal chemistry 51 (15), 4839-4843, 2008 | 116 | 2008 |
| Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential fails P Dobes, J Rezác, J Fanfrlik, M Otyepka, P Hobza The Journal of Physical Chemistry B 115 (26), 8581-8589, 2011 | 98 | 2011 |
| Modulation of aldose reductase inhibition by halogen bond tuning J Fanfrlik, M Kolar, M Kamlar, D Hurny, FX Ruiz, A Cousido-Siah, ... ACS Chemical Biology 8 (11), 2484-2492, 2013 | 96 | 2013 |
| The semiempirical quantum mechanical scoring function for in silico drug design M Lepšík, J Řezáč, M Kolář, A Pecina, P Hobza, J Fanfrlík ChemPlusChem 78 (9), 921-931, 2013 | 92 | 2013 |
| Structural basis for inhibition of cathepsin B drug target from the human blood fluke, Schistosoma mansoni A Jilkova, P Řezáčová, M Lepšík, M Horn, J Váchová, J Fanfrlík, J Brynda, ... Journal of Biological Chemistry 286 (41), 35770-35781, 2011 | 92 | 2011 |
| 7‐Aryl‐7‐deazaadenine 2′‐deoxyribonucleoside triphosphates (dNTPs): better substrates for DNA polymerases than dATP in competitive incorporations P Kielkowski, J Fanfrlík, M Hocek Angewandte Chemie International Edition 53 (29), 7552-7555, 2014 | 85 | 2014 |
| 5-Substituted pyrimidine and 7-substituted 7-deazapurine dNTPs as substrates for DNA polymerases in competitive primer extension in the presence of natural dNTPs H Cahová, A Panattoni, P Kielkowski, J Fanfrlík, M Hocek ACS Chemical Biology 11 (11), 3165-3171, 2016 | 82 | 2016 |
| The structure-based design of SARS-CoV-2 nsp14 methyltransferase ligands yields nanomolar inhibitors T Otava, M Sala, F Li, J Fanfrlik, K Devkota, S Perveen, I Chau, P Pakarian, ... ACS infectious diseases 7 (8), 2214-2220, 2021 | 80 | 2021 |
| Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches M Kolar, J Fanfrlik, M Lepsik, F Forti, FJ Luque, P Hobza The Journal of Physical Chemistry B 117 (19), 5950-5962, 2013 | 71 | 2013 |
| Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo [1, 5-a] pyrimidines P S Brahmkshatriya, P Dobes, J Fanfrlik, J Rezac, K Paruch, A Bronowska, ... Current computer-aided drug design 9 (1), 118-129, 2013 | 70 | 2013 |
| Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors P Dobeš, J Fanfrlík, J Řezáč, M Otyepka, P Hobza Journal of Computer-Aided Molecular Design 25, 223-235, 2011 | 70 | 2011 |
| Malonate-based inhibitors of mammalian serine racemase: kinetic characterization and structure-based computational study B Vorlová, D Nachtigallová, J Jirásková-Vaníčková, H Ajani, P Jansa, ... European journal of medicinal chemistry 89, 189-197, 2015 | 65 | 2015 |
| The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation A Pecina, R Meier, J Fanfrlík, M Lepšík, J Řezáč, P Hobza, C Baldauf Chemical communications 52 (16), 3312-3315, 2016 | 64 | 2016 |
Martin LepsikInst. Org. Chem. Biochem., Czech Acad SciVerified email at uochb.cas.cz
