Articles
Page 23 of 29
-
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P62
-
Searching for tunnels of proteins – comparison of approaches and available software tools
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P60 -
Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P58 -
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P56 -
In silico pK a prediction
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P55 -
A computational model for predicting the transport of compounds by ABCC2
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P53 -
How often do follow-on activities occur - trends seen in a patent database for GPCRs
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P51 -
The GMX-Plugin for the CELLmicrocosmos MembraneEditor
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P49 -
Preliminary characterization of N-trimethylchitosan as a nanocarrier for malarie vaccine
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P47 -
In silico identification of novel PKC βII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P45 -
MyChemise: a 2D drawing software that uses morphing for visualisation purposes
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P43 -
Sodium dependent glucose transporter (SGLT) 1 / 2 - elucidating inhibitor SAR and selectivity using homology modelling and 3D QSAR studies
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P41 -
Guiding protein-ligand docking with different experimental NMR-data
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P39 -
QSPR designer – employ your own descriptors in the automated QSAR modeling process
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P37 -
Development of target-biased scoring functions for protein-ligand docking
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P35 -
Modeling of molecular atomization energies using machine learning
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P33 -
SAR Analyzer: a tool for interactive SAR data visualization and navigation
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P31 -
Computational studies of flaviviruses: approaching to novel fusion inhibitors
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P29 -
Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P27 -
Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P25 -
Molecular modeling of lipid drug formulations
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O23 -
CLOUD – CeMM library of unique drugs
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P23 -
From eScience to iScience “I want Answers not Links” – new ways to search the Internet
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P22 -
Blocking protein-protein interactions: the identification of repetitive turn structures as basis for inhibitor building blocks
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O21 -
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P21 -
CavKAHYBRID– between hard spheres and Gaussians
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P20 -
Computational chemistry in pharmaceutical research – where do we stand after 25 years?
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O19 -
Large scale chemical patent mining with UIMA and UNICORE
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P19 -
COSMOsim3D for drug-similarity, alignment, and molecular field analysis
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P18 -
ChemProspector and generic structures: advanced mining and searching of chemical content
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O17 -
http://Mcule.com: a public web service for drug discovery
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P17 -
Asymmetric transfer hydrogenation of imines and ketones using chiral Ru(II)Cl(η6-p-cymene)[(S,S)-N-TsDPEN] catalyst: a computational study
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P16 -
Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O15 -
Solvent-screening and co-crystal screening for drug development with COSMO-RS
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O14 -
A flexible-hydrogen interaction model for protein-ligand docking
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P14 -
Understanding nanostructure formation from first principles
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O13 -
Text-based similarity searching for hit- and lead-candidate identification
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O12 -
Potency-directed similarity searching using support vector machines
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P12 -
Integrating logic-based machine learning and virtual screening to discover new drugs
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O10 -
Tabu search based global optimization algorithms for problems in computational chemistry
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P10 -
Applying the unified pH scale: absolute acidities in the gas phase and anchor points for eleven representative liquid media
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P8 -
Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O8 -
Structure and thermodynamics of nonaqueous solvation by integral equation theory
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P6 -
Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O6 -
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P4 -
Aligning chemical structure diagrams with local search
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O4 -
ParaDockS – an open source framework for molecular docking
Citation: Journal of Cheminformatics 2012 4(Suppl 1):F3 -
DecoyFinder, a tool for finding decoy molecules
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P2 -
CADDSuite – a workflow-enabled suite of open-source tools for drug discovery
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O2 -
TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories
Citation: Journal of Cheminformatics 2012 4(Suppl 1):F1