Articles
Page 19 of 30
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Citation: Journal of Cheminformatics 2014 6(Suppl 1):P62
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Empirical charges for chemoinformatics applications
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P60 -
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
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P58 -
Is there a sodium effect in fibrillar amyloid-β oligomers?
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P56 -
Pharmacophore annotation using extended Hückel theory
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P54 -
Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P52 -
Discovery of novel α-amylase inhibitors using structure-based drug design
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P50 -
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P48 -
Peptide lineup against Gram-negative bacterial infection – first-in-class peptide inhibitor of H. pylori HtrA
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P46 -
Fuzzy context specific matched molecular pairs
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P44 -
Towards understanding the chemical environment effect on gold-containing clusters
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P42 -
Dualsteric modulators of the M2 muscarinic acetylcholine receptor
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P40 -
Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P38 -
Elucidating protein-protein interactions using the HYDE scoring function
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P36 -
Ushering the Cactvs Toolkit into the Python Age (without breaking the legacy)
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P34 -
Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P32 -
Large-scale docking approaches to the kinome
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P31 -
Computational modeling, docking and molecular dynamics of the transcriptional activator ComA bound to a newly-identified functional DNA binding site
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P30 -
Dynamic information system for small molecules
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P28 -
Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P27 -
KRIPO – a structure-based pharmacophores approach explains polypharmacological effects
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O26 -
De novo design of selective compounds: a fragment-based pipeline applied to the β2 adrenergic receptor
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P25 -
Use of DEKOIS 2.0 to gain insights for virtual screening
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O24 -
Membrane simulation analysis using Voronoi tessellation
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O23 -
Balancing selectivity vs stability using molecular dynamics and umbrella sampling
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O22 -
Computational pharmaceutical materials science
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O21 -
Meat quality prediction using Raman spectroscopy and chemometrics
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P21 -
Simulating “soft” electronics
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O19 -
Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P19 -
inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O18 -
Validated scoring of halogen bonding in molecular design
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O17 -
Introducing fuzziness into maximum common substructures for meaningful cluster characterisation
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P17 -
Combining pharmacophore- and MD-based modelling for phase II metabolism prediction
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O15 -
Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P15 -
Looking over the rim: algorithms for cheminformatics from computer scientists
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O13 -
Evaluation of molecular model-based discovery of ecto-5’-nucleotidase inhibitors on the basis of X-ray structures
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P13 -
Go with the flow and accessorize your drugs
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O11 -
A new software for fragment-based QSAR and its applications
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P11 -
Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P9 -
Development of cannabinoid receptor (CB 2 R) ligands for application in PET studies - where to attach the radiolabel?
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O9 -
Charge-related topological index – various chemoinformatics applications
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P7 -
An automatic system for the simultaneous translation of lectures
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O7 -
Compound optimization through data set-dependent chemical transformations
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P5 -
What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O5 -
Visualization of chemical space for medicinal chemists
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O4 -
MOGADOC: a database with 3D-structures
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P3 -
Facing the challenges of computational target prediction
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O3 -
Can quantum-chemical NMR chemical shifts be used as criterion for force-field development
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O2 -
9th German Conference on Chemoinformatics
Citation: Journal of Cheminformatics 2014 6(Suppl 1):I1 -
Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of their adsorption on montmorillonite
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P1