Articles
Page 24 of 30
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Citation: Journal of Cheminformatics 2012 4(Suppl 1):P61
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SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P59 -
Fragment-based identification of multi-target ligands by self-organizing map alignment
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P57 -
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 -
The assessment of computationally derived protein ensembles in protein-ligand docking
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P34 -
Modeling of molecular atomization energies using machine learning
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P33 -
Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P32 -
Identification of hot-spot regions of N-type Ca2+ channel receptor by homology modeling and molecular dynamics study, for structure-based blocker design
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P30 -
Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P28 -
A large scale classification of molecular fingerprints for the chemical space representation and SAR analysis
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P26 -
Virtual screening for plant PARP inhibitors – what can be learned from human PARP inhibitors?
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O24 -
Activity-difference maps and consensus similarity measure characterize structure-activity relationships
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P24 -
Improvements in docking scoring functions: the physics-based perspective
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O22 -
From eScience to iScience “I want Answers not Links” – new ways to search the Internet
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P22 -
Ligand based lead generation - considering chemical accessibility in rescaffolding approaches via BROOD
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O20 -
CavKAHYBRID– between hard spheres and Gaussians
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P20 -
Recent and current developments in handling Markush structures from chemical patents
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O18 -
COSMOsim3D for drug-similarity, alignment, and molecular field analysis
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P18 -
Semantics vs. statistics in chemical markup
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O16 -
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 -
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 -
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 -
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pKa and enantiomeric excess of alkylation reactions
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O9 -
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 -
Putting the available chemical space to the fingertips of our scientists
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O7 -
Structure and thermodynamics of nonaqueous solvation by integral equation theory
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P6 -
Chemoinformatics in drug development
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O5 -
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P4 -
Targeting protein-protein interactions using methods of cheminformatics
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P3 -
A computational method to facilitate structure-activity relationship transfer
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O3 -
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 -
Virtual screening and in silico design of novel inhibitors of bacterial lectins
Citation: Journal of Cheminformatics 2012 4(Suppl 1):P1 -
25 years of CIC – achievements and future goals
Citation: Journal of Cheminformatics 2012 4(Suppl 1):O1 -
TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories
Citation: Journal of Cheminformatics 2012 4(Suppl 1):F1