Mechanistic DFT studies - helicate-type complexes with different alcylic spacers.
- Published in:
- 2012
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- Publication type:
- Abstract
Works matching IS 17582946 AND DT 2012 AND VI 4 AND IP Suppl 1
Results: 91
1
2
Applying the unified pH scale: absolute acidities in the gas phase and anchor points for eleven representative liquid media.
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- 2012
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- Abstract
3
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening.
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- 2012
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4
QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework "OCHEM".
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- 2012
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- Abstract
5
How the methodology of 3D structure preparation influences the quality of QSPR models?
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- 2012
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6
Searching for tunnels of proteins - comparison of approaches and available software tools.
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- 2012
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7
Structure and thermodynamics of nonaqueous solvation by integral equation theory.
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- 2012
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8
SiteBinder - an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs.
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- 2012
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9
Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening.
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- 2012
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- Abstract
10
Fragment-based identification of multi-target ligands by self-organizing map alignment.
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- 2012
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11
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions.
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- 2012
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12
In silico pK<sub>a</sub> prediction.
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- 2012
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- Abstract
13
Insights into binding events of GABA- and Tiagabine- analogues in the Gamma- Aminobutyric Acid Transporter 1 by means of Molecular Modelling.
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- 2012
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14
A computational model for predicting the transport of compounds by ABCC2.
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- 2012
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15
From chemical shift data through prediction to assignment and NMR LIMS - multiple functionalities of nmrshiftdb2.
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- 2012
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16
How often do follow-on activities occur - trends seen in a patent database for GPCRs.
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- 2012
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17
Open access: changing the way chemistry is published.
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- 2012
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18
Structured chemical class definitions and automated matching for chemical ontology evolution.
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- 2012
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19
The GMX-Plugin for the CELLmicrocosmos MembraneEditor.
- Published in:
- 2012
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20
Development of target focused library against drug target of P. falciparum using SVM and Molecular docking.
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- 2012
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21
Preliminary characterization of N-trimethylchitosan as a nanocarrier for malarie vaccine.
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- 2012
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22
Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism.
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- 2012
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23
In silico identification of novel PKC βII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study.
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- 2012
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24
INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships.
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- 2012
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- Abstract
25
MyChemise: a 2D drawing software that uses morphing for visualisation purposes.
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- 2012
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- Abstract
26
Postprocessing of molecular docking poses using binding free energy calculations.
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- 2012
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27
Sodium dependent glucose transporter (SGLT) 1 / 2 - elucidating inhibitor SAR and selectivity using homology modelling and 3D QSAR studies.
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- 2012
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28
Probabilistic classifier: generated using randomised sub-sampling of the feature space.
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- 2012
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29
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions.
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- 2012
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30
Guiding protein-ligand docking with different experimental NMR-data.
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- 2012
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31
Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results.
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- 2012
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32
QSPR designer - employ your own descriptors in the automated QSAR modeling process.
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- 2012
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33
Systematic search for pairwise dependencies of torsion angles.
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- 2012
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34
Development of target-biased scoring functions for protein-ligand docking.
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- 2012
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35
The assessment of computationally derived protein ensembles in protein-ligand docking.
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- 2012
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36
Modeling of molecular atomization energies using machine learning.
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- 2012
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37
Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment.
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- 2012
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38
SAR Analyzer: a tool for interactive SAR data visualization and navigation.
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- 2012
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39
Identification of hot-spot regions of N-type Ca<sup>2+</sup> channel receptor by homology modeling and molecular dynamics study, for structure-based blocker design.
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- 2012
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40
Targeting protein-protein interactions using methods of cheminformatics.
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- 2012
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41
Computational studies of flaviviruses: approaching to novel fusion inhibitors.
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- 2012
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42
Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors.
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- 2012
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43
Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra.
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- 2012
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44
A large scale classification of molecular fingerprints for the chemical space representation and SAR analysis.
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- 2012
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45
Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1.
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- 2012
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46
Activity-difference maps and consensus similarity measure characterize structure-activity relationships.
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- 2012
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47
CLOUD - CeMM library of unique drugs.
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- 2012
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48
From eScience to iScience "I want Answers not Links" - new ways to search the Internet.
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- 2012
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49
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment.
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- 2012
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50
CavKA<sup>HYBRID</sup> - between hard spheres and Gaussians.
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- 2012
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- Abstract