Articles
Page 18 of 29
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Citation: Journal of Cheminformatics 2014 6(Suppl 1):P61
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The application of statistical methods to cognate docking: A path forward?
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P59 -
SiteHopper - a unique tool for binding site comparison
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P57 -
Parameterization to NDDO-based polarizable force field
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P53 -
Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P52 -
ChemicalToolBoX and its application on the study of the drug like and purchasable space
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P51 -
Discovery of novel α-amylase inhibitors using structure-based drug design
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P50 -
Go with the flow: de-orphaning focused combinatorial libraries
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P49 -
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P48 -
Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P47 -
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 -
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 -
KRIPO – a structure-based pharmacophores approach explains polypharmacological effects
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O26 -
Estimation of the biogas production rate, a chemometrical approach
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P26 -
Use of DEKOIS 2.0 to gain insights for virtual screening
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O24 -
DACS: from compound collections to rationally designed HTS library
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P24 -
Balancing selectivity vs stability using molecular dynamics and umbrella sampling
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O22 -
Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P22 -
New insights on the interface between metal oxide and biosystem
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O20 -
HTS explorer
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P20 -
inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O18 -
Fragment docking supported by NMR shift perturbations
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P18 -
Scaffold dependencies for halogen bonding: quantum mechanical investigation of nitrogen-bearing heterocycles
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P16 -
Structure-activity relationship analysis on the basis of matched molecular pairs
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O14 -
Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P14 -
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 -
Identification of host interactions for phenotypic antimalarial hits
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O12 -
Simulation of the influence of oxygen on the chemical stage of radiobiological mechanism using Petri nets
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P12 -
A new software for fragment-based QSAR and its applications
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P11 -
Quantum-mechanics-based molecular interaction fields for 3D-QSAR
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O10 -
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 -
The integration of Open3DTOOLS into the RDKit and KNIME
Citation: Journal of Cheminformatics 2014 6(Suppl 1):P8 -
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 -
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 -
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 -
Putting together the pieces: building a reaction-centric electronic lab notebook for mobile devices
Citation: Journal of Cheminformatics 2014 6(Suppl 1):O1