| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms
|
Al Laila, Marwah Haitham
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 2 |
Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web
|
Stierand, Katrin
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 3 |
Analysis and visual summarization of molecular dynamics simulation
|
Devadoss, Fredrick Robin
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 4 |
An automatic system for the simultaneous translation of lectures
|
Stüker, Sebastian
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 5 |
A new method for rapid comparison of protein binding pockets by capturing spatial distributions
|
Krotzky, Timo
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 6 |
A new software for fragment-based QSAR and its applications
|
Sosnin, Sergey B
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 7 |
Balancing selectivity vs stability using molecular dynamics and umbrella sampling
|
Mortier, Jeremie
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 8 |
Can quantum-chemical NMR chemical shifts be used as criterion for force-field development
|
Exner, Thomas E
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 9 |
Charge-related topological index – various chemoinformatics applications
|
Kochev, Nikolay T
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 10 |
ChemicalToolBoX and its application on the study of the drug like and purchasable space
|
Lucas, Xavier
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 11 |
Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features
|
Low, Yen
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 12 |
Combining pharmacophore- and MD-based modelling for phase II metabolism prediction
|
Rakers, Christin
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 13 |
Compound optimization through data set-dependent chemical transformations
|
de León, Antonio de la Vega
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 14 |
Computational evaluation of the η6-arene during the ATH of imines on Noyori’s RuII catalyst
|
Kacer, Petr
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 15 |
Computational modeling, docking and molecular dynamics of the transcriptional activator ComA bound to a newly-identified functional DNA binding site
|
Mobarec, Juan C
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 16 |
Computational pharmaceutical materials science
|
van de Streek, Jacco
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 17 |
Consistency of sugar structures and their annotation in the PDB
|
Jaiswal, Deepti
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 18 |
DACS: from compound collections to rationally designed HTS library
|
Rupp, Bernd
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 19 |
De novo design of selective compounds: a fragment-based pipeline applied to the β2 adrenergic receptor
|
Chevillard, Florent
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 20 |
Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of their adsorption on montmorillonite
|
Leila, Bekhelifa
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 21 |
Development of cannabinoid receptor (CB 2 R) ligands for application in PET studies - where to attach the radiolabel?
|
Günther, Robert
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 22 |
Discovery of novel α-amylase inhibitors using structure-based drug design
|
Al-Asri, Jamil
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 23 |
Dualsteric modulators of the M2 muscarinic acetylcholine receptor
|
Bermudez, Marcel
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 24 |
Dynamic information system for small molecules
|
Telukunta, Kiran K
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 25 |
Elucidating protein-protein interactions using the HYDE scoring function
|
Vennmann, Eva
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 26 |
Empirical charges for chemoinformatics applications
|
Bouchal, Tomáš
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 27 |
Entropy gain due to water release upon ligand binding
|
Ahmad, Mazen
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 28 |
Entropy in specificity and thermodynamics of binding
|
Liedl, Klaus R
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 29 |
Estimation of the biogas production rate, a chemometrical approach
|
Beltramo, Tetyana
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 30 |
Evaluation of molecular model-based discovery of ecto-5’-nucleotidase inhibitors on the basis of X-ray structures
|
Furtmann, Norbert
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 31 |
Exploiting solvent effects in drug design and optimization
|
Truchon, Jean-Francois
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 32 |
Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS
|
Gunera, Jakub
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 33 |
Facing the challenges of computational target prediction
|
Schomburg, Karen T
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 34 |
Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software
|
Fourches, Denis
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 35 |
Fragment docking supported by NMR shift perturbations
|
Brink, Tim ten
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 36 |
Fuzzy context specific matched molecular pairs
|
Schmidtke, Peter
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 37 |
Go with the flow and accessorize your drugs
|
Schneider, Gisbert
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 38 |
Go with the flow: de-orphaning focused combinatorial libraries
|
Reutlinger, Michael
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 39 |
Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations
|
Müller, Christoph
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 40 |
HTS explorer
|
Müller, Christoph
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 41 |
Identification of host interactions for phenotypic antimalarial hits
|
Spitzmüller, Andreas
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 42 |
Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach
|
Kumar, Ashutosh
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 43 |
Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases
|
Cappel, Daniel
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 44 |
InChI – the worldwide chemical structure standard
|
Heller, Stephen
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 45 |
inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis
|
Wollenhaupt, Sabrina
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 46 |
In silico polypharmacology: retrospective recognition vs. rational design
|
Proschak, Ewgenij
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 47 |
Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water
|
Chitranshi, Nitin
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 48 |
Introducing fuzziness into maximum common substructures for meaningful cluster characterisation
|
Herhaus, Christian
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 49 |
Is there a sodium effect in fibrillar amyloid-β oligomers?
|
Horn, Anselm HC
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 50 |
IterTunnel; a method for predicting and evaluating ligand EgressTunnels in proteins with buried active sites
|
Kingsley, Laura J
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 51 |
Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation
|
McCabe, Patrick
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 52 |
KRIPO – a structure-based pharmacophores approach explains polypharmacological effects
|
Ritschel, Tina
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 53 |
Large-scale docking approaches to the kinome
|
Schmidt, Denis
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 54 |
Limits to molecular matched-pair analysis: the experimental uncertainty case
|
Kramer, Christian
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 55 |
Looking over the rim: algorithms for cheminformatics from computer scientists
|
Meinl, Thorsten
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 56 |
Making the most of approximate maximum common substructure search
|
Englert, Péter
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 57 |
Meat quality prediction using Raman spectroscopy and chemometrics
|
Nache, Marius
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 58 |
Membrane simulation analysis using Voronoi tessellation
|
Lukat, Gunther
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 59 |
MOGADOC: a database with 3D-structures
|
Vogt, Jürgen
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 60 |
Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants
|
Truszkowski, Andreas
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 61 |
New insights on the interface between metal oxide and biosystem
|
Langel, Walter
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 62 |
Parameterization to NDDO-based polarizable force field
|
Thomas, Heike
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 63 |
Peptide lineup against Gram-negative bacterial infection – first-in-class peptide inhibitor of H. pylori HtrA
|
Perna, Anna M
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 64 |
Pharmacophore annotation using extended Hückel theory
|
Labute, Paul
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 65 |
Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets
|
Ibrahim, Tamer M
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 66 |
Putting together the pieces: building a reaction-centric electronic lab notebook for mobile devices
|
Clark, Alex
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 67 |
QM quality atomic charges for proteins
|
Geidl, Stanislav
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 68 |
Quantum-mechanics-based molecular interaction fields for 3D-QSAR
|
ElKerdawy, Ahmed
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 69 |
Scaffold dependencies for halogen bonding: quantum mechanical investigation of nitrogen-bearing heterocycles
|
Lange, A
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 70 |
Scaffold hunter: visual analysis of biological activity data
|
Klein, Karsten
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 71 |
Simulating “soft” electronics
|
Clark, Tim
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 72 |
Simulation of the influence of oxygen on the chemical stage of radiobiological mechanism using Petri nets
|
Barilla, J
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 73 |
SiteHopper - a unique tool for binding site comparison
|
Batista, Jose
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 74 |
Structure-activity relationship analysis on the basis of matched molecular pairs
|
Wassermann, Anne Mai
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 75 |
Surflex-QMOD: physically meaningful QSAR
|
Steudle, Alexander
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 76 |
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors
|
Kunze, Jens
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 77 |
Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation
|
Reker, Daniel
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 78 |
The application of statistical methods to cognate docking: A path forward?
|
Stahl, Gunther
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 79 |
The integration of Open3DTOOLS into the RDKit and KNIME
|
Tosco, Paolo
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 80 |
Theoretical illustration of the effect of 1-ethyl-pyridinium trifluoroacetate ionic liquid in the enhancement of the Diels–Alder reaction of isoprene with acrylic acid
|
Chemouri, Hafida
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 81 |
Theoretical studies on cycloaddition reactions
|
Rhyman, Lydia
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 82 |
9th German Conference on Chemoinformatics
|
Fechner, Uli
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 83 |
Towards understanding the chemical environment effect on gold-containing clusters
|
Mollenhauer, Doreen
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 84 |
Use of DEKOIS 2.0 to gain insights for virtual screening
|
Boeckler, Frank M
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 85 |
Ushering the Cactvs Toolkit into the Python Age (without breaking the legacy)
|
Ihlenfeldt, Wolf D
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 86 |
Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors
|
Soliman, Salwa M
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 87 |
Validated scoring of halogen bonding in molecular design
|
Zimmermann, MO
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
| 88 |
Visualization of chemical space for medicinal chemists
|
Ertl, Peter
|
|
2014
|
|
supplement-1 |
p. 1
|
artikel
|
| 89 |
What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry
|
O’Boyle, Noel M
|
|
2014
|
|
supplement-1 |
p. 1-2
|
artikel
|
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