IterTunnel; a method for predicting and evaluating ligand EgressTunnels in proteins with buried active sites.
- Published in:
- 2014
- By:
- Publication type:
- Abstract
Works matching IS 17582946 AND DT 2014 AND VI 6 AND IP Suppl 1
Results: 48
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2
Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants.
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- 2014
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- Abstract
3
The integration of Open3DTOOLS into the RDKit and KNIME.
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- 2014
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- Abstract
4
Charge-related topological index - various chemoinformatics applications.
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- 2014
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- Abstract
5
QM quality atomic charges for proteins.
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- 2014
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6
Empirical charges for chemoinformatics applications.
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- 2014
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7
Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases.
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- 2014
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- Abstract
8
The application of statistical methods to cognate docking: A path forward?
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- 2014
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- Abstract
9
Theoretical illustration of the effect of 1-ethylpyridinium trifluoroacetate ionic liquid in the enhancement of the Diels-Alder reaction of isoprene with acrylic acid.
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- 2014
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- Abstract
10
SiteHopper - a unique tool for binding site comparison.
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- 2014
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- Abstract
11
Is there a sodium effect in fibrillar amyloid-β oligomers?
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- 2014
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12
Surflex-QMOD: physically meaningful QSAR.
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- 2014
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13
Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web.
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- 2014
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14
ChemicalToolBoX and its application on the study of the drug like and purchasable space.
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- 2014
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15
Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS.
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- 2014
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16
Pharmacophore annotation using extended Hückel theory.
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- 2014
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17
Parameterization to NDDO-based polarizable force field.
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- 2014
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18
Go with the flow: de-orphaning focused combinatorial libraries.
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- 2014
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19
Dynamic information system for small molecules.
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- 2014
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20
Discovery of novel α-amylase inhibitors using structure-based drug design.
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- 2014
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- Abstract
21
Compound optimization through data set-dependent chemical transformations.
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- 2014
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22
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors.
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- 2014
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- Abstract
23
Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation.
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- 2014
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- Abstract
24
Peptide lineup against Gram-negative bacterial infection - first-in-class peptide inhibitor of H. pylori HtrA.
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- 2014
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- Abstract
25
A new method for rapid comparison of protein binding pockets by capturing spatial distributions.
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- 2014
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- Abstract
26
Fuzzy context specific matched molecular pairs.
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- 2014
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27
Exploiting solvent effects in drug design and optimization.
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- 2014
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28
Towards understanding the chemical environment effect on gold-containing clusters.
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- 2014
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29
Consistency of sugar structures and their annotation in the PDB.
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- 2014
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30
Dualsteric modulators of the M2 muscarinic acetylcholine receptor.
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- 2014
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31
InChI - the worldwide chemical structure standard.
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- 2014
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- Abstract
32
Computational evaluation of the η6-arene during the ATH of imines on Noyori's RuII catalyst.
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- 2014
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- Abstract
33
Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms.
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- 2014
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34
Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach.
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- 2014
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35
Elucidating protein-protein interactions using the HYDE scoring function.
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- 2014
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36
Entropy gain due to water release upon ligand binding.
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- 2014
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37
Ushering the Cactvs Toolkit into the Python Age (without breaking the legacy).
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- 2014
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38
Scaffold hunter: visual analysis of biological activity data.
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- 2014
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39
Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors.
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- 2014
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- Abstract
40
Large-scale docking approaches to the kinome.
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- 2014
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41
Computational modeling, docking and molecular dynamics of the transcriptional activator ComA bound to a newly-identified functional DNA binding site.
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- 2014
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42
MOGADOC: a database with 3D-structures.
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- 2014
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43
Making the most of approximate maximum common substructure search.
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- 2014
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44
Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations.
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- 2014
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45
Estimation of the biogas production rate, a chemometrical approach.
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- 2014
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46
De novo design of selective compounds: a fragment-based pipeline applied to the β2 adrenergic receptor.
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- 2014
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47
DACS: from compound collections to rationally designed HTS library.
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- 2014
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48
Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water.
- Published in:
- 2014
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- Publication type:
- Abstract