QM quality atomic charges for proteins

by Geidl, Stanislav, Ionescu, Crina-Maria, Vařeková, Radka Svobodová, Koča, Jaroslav
Published 2014

Empirical charges for chemoinformatics applications

by Bouchal, Tomáš, Vařeková, Radka Svobodová, Raček, Tomáš, Ionescu, Crina-Maria, Geidl, Stanislav, Křenek, Aleš, Koča, Jaroslav
Published 2014

How the methodology of 3D structure preparation influences the quality of QSPR models?

by Geidl, Stanislav, Beránek, Roman, Vařeková, Radka Svobodová, Bouchal, Tomáš, Brumovský, Miroslav, Kudera, Michal, Skřehota, Ondřej, Koča, Jaroslav
Published 2012

SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs

by Sehnal, David, Vařeková, Radka Svobodová, Huber, Heinrich J, Geidl, Stanislav, Ionescu, Crina-Maria, Wimmerová, Michaela, Koča, Jaroslav
Published 2012

QSPR designer – employ your own descriptors in the automated QSAR modeling process

by Skřehota, Ondřej, Vařeková, Radka Svobodová, Geidl, Stanislav, Kudera, Michal, Sehnal, David, Ionescu, Crina-Maria, Žídek, Jan, Koča, Jaroslav
Published 2012

Predicting pKa values from EEM atomic charges

by Vařeková, Radka Svobodová, Geidl, Stanislav, Ionescu, Crina-Maria, Skřehota, Ondřej, Bouchal, Tomáš, Sehnal, David, Abagyan, Ruben, Koča, Jaroslav
Published 2013

NEEMP: software for validation, accurate calculation and fast parameterization of EEM charges

by Raček, Tomáš, Pazúriková, Jana, Svobodová Vařeková, Radka, Geidl, Stanislav, Křenek, Aleš, Falginella, Francesco Luca, Horský, Vladimír, Hejret, Václav, Koča, Jaroslav
Published 2016

High-quality and universal empirical atomic charges for chemoinformatics applications

by Geidl, Stanislav, Bouchal, Tomáš, Raček, Tomáš, Svobodová Vařeková, Radka, Hejret, Václav, Křenek, Aleš, Abagyan, Ruben, Koča, Jaroslav
Published 2015

MotiveValidator: interactive web-based validation of ligand and residue structure in biomolecular complexes

by Vařeková, Radka Svobodová, Jaiswal, Deepti, Sehnal, David, Ionescu, Crina-Maria, Geidl, Stanislav, Pravda, Lukáš, Horský, Vladimír, Wimmerová, Michaela, Koča, Jaroslav
Published 2014

ValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data Bank

by Sehnal, David, Svobodová Vařeková, Radka, Pravda, Lukáš, Ionescu, Crina-Maria, Geidl, Stanislav, Horský, Vladimír, Jaiswal, Deepti, Wimmerová, Michaela, Koča, Jaroslav
Published 2015

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules

by Ionescu, Crina-Maria, Sehnal, David, Falginella, Francesco L., Pant, Purbaj, Pravda, Lukáš, Bouchal, Tomáš, Svobodová Vařeková, Radka, Geidl, Stanislav, Koča, Jaroslav
Published 2015