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Jindrich Fanfrlik
Jindrich Fanfrlik
Researcher at Institute of Organic Chemistry and Biochemistry of the CAS
Verified email at uochb.cas.cz
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Cited by
Cited by
Year
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
4122011
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
4022009
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
2052013
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
1592006
Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes
P Rezacova, J Pokorná, J Brynda, M Kozisek, P Cigler, M Lepsik, ...
Journal of medicinal chemistry 52 (22), 7132-7141, 2009
1582009
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
1452010
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
1362014
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
1122008
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
972011
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
922013
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
902013
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
852011
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
822014
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
792016
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
692013
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
692011
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
682013
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
632021
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
622016
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
612015
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