Found: 48
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Fuzzy context specific matched molecular pairs.
- Published in:
- 2014
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Surflex-QMOD: physically meaningful QSAR.
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- 2014
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Is there a sodium effect in fibrillar amyloid-β oligomers?
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- 2014
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Pharmacophore annotation using extended Hückel theory.
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- 2014
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Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants.
- Published in:
- 2014
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The integration of Open3DTOOLS into the RDKit and KNIME.
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- 2014
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Charge-related topological index - various chemoinformatics applications.
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- 2014
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IterTunnel; a method for predicting and evaluating ligand EgressTunnels in proteins with buried active sites.
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- 2014
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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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QM quality atomic charges for proteins.
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- 2014
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Empirical charges for chemoinformatics applications.
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- 2014
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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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The application of statistical methods to cognate docking: A path forward?
- Published in:
- 2014
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Theoretical illustration of the effect of 1-ethylpyridinium trifluoroacetate ionic liquid in the enhancement of the Diels-Alder reaction of isoprene with acrylic acid.
- Published in:
- 2014
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SiteHopper - a unique tool for binding site comparison.
- Published in:
- 2014
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Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web.
- Published in:
- 2014
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Parameterization to NDDO-based polarizable force field.
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- 2014
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Compound optimization through data set-dependent chemical transformations.
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- 2014
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ChemicalToolBoX and its application on the study of the drug like and purchasable space.
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- 2014
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Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors.
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- 2014
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Consistency of sugar structures and their annotation in the PDB.
- Published in:
- 2014
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Discovery of novel α-amylase inhibitors using structure-based drug design.
- Published in:
- 2014
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A new method for rapid comparison of protein binding pockets by capturing spatial distributions.
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- 2014
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Go with the flow: de-orphaning focused combinatorial libraries.
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- 2014
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Exploiting solvent effects in drug design and optimization.
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- 2014
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Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation.
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- 2014
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Towards understanding the chemical environment effect on gold-containing clusters.
- Published in:
- 2014
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Dualsteric modulators of the M2 muscarinic acetylcholine receptor.
- Published in:
- 2014
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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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InChI - the worldwide chemical structure standard.
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- 2014
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Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms.
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- 2014
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Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach.
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- 2014
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Elucidating protein-protein interactions using the HYDE scoring function.
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- 2014
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Entropy gain due to water release upon ligand binding.
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- 2014
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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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Scaffold hunter: visual analysis of biological activity data.
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- 2014
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Dynamic information system for small molecules.
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- 2014
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Ushering the Cactvs Toolkit into the Python Age (without breaking the legacy).
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- 2014
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Making the most of approximate maximum common substructure search.
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- 2014
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MOGADOC: a database with 3D-structures.
- Published in:
- 2014
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Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water.
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- 2014
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Large-scale docking approaches to the kinome.
- Published in:
- 2014
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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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Estimation of the biogas production rate, a chemometrical approach.
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- 2014
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DACS: from compound collections to rationally designed HTS library.
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- 2014
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Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations.
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- 2014
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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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Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS.
- Published in:
- 2014
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