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High-quality and universal empirical atomic charges for chemoinformatics applicationsNEEMP: software for validation, accurate calculation and fast parameterization of EEM chargesAtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like moleculesValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data BankThe Eighth Central European Conference "Chemistry towards Biology": SnapshotMotiveValidator: interactive web-based validation of ligand and residue structure in biomolecular complexes.Predicting pKa values from EEM atomic charges.How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes.How the methodology of 3D structure preparation influences the quality of QSPR models?SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs.QSPR designer – employ your own descriptors in the automated QSAR modeling process.QM quality atomic charges for proteins.Empirical charges for chemoinformatics applications.SiteBinder: An Improved Approach for Comparing Multiple Protein Structural MotifsBiomacromolecular Fragments and PatternsChannel CharacteristicsCharacterization via ChargesComplete Process of Data Extraction and AnalysisConcluding RemarksDetection and Extraction of FragmentsDetection of ChannelsExercises SolutionIntroductionStructural Bioinformatics Databases of General UseStructural Bioinformatics Tools for Drug DesignValidation
P50
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P50
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onderzoeker
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Stanislav Geidl
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Stanislav Geidl
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Stanislav Geidl
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Stanislav Geidl
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Stanislav Geidl
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Stanislav Geidl
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Stanislav Geidl
@en
Stanislav Geidl
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Stanislav Geidl
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Stanislav Geidl
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Stanislav Geidl
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Stanislav Geidl
@en
Stanislav Geidl
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Stanislav Geidl
@nl
Stanislav Geidl
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