Journal of Cheminformatics - Electronic Journal
25 years of CIC – achievements and future goals
A computational method to facilitate structure-activity relationship transfer
A computational model for predicting the transport of compounds by ABCC2
A flexible-hydrogen interaction model for protein-ligand docking
A large scale classification of molecular fingerprints for the chemical space representation and SAR analysis
A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space
Activity-difference maps and consensus similarity measure characterize structure-activity relationships
Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results
Aligning chemical structure diagrams with local search
Applying the unified pH scale: absolute acidities in the gas phase and anchor points for eleven representative liquid media
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening
Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction
Asymmetric transfer hydrogenation of imines and ketones using chiral Ru(II)Cl(?6-p-cymene)[(S,S)-N-TsDPEN] catalyst: a computational study
Blind trials of computer-assisted structure elucidation software
Blocking protein-protein interactions: the identification of repetitive turn structures as basis for inhibitor building blocks
CADDSuite – a workflow-enabled suite of open-source tools for drug discovery
CavKAHYBRID – between hard spheres and Gaussians
Chemoinformatics in drug development
ChemProspector and generic structures: advanced mining and searching of chemical content
CLOUD – CeMM library of unique drugs
Computational chemistry in pharmaceutical research – where do we stand after 25 years?
Computational studies of flaviviruses: approaching to novel fusion inhibitors
Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra
Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1
COSMOsim3D for drug-similarity, alignment, and molecular field analysis
DecoyFinder, a tool for finding decoy molecules
Design of dual ligands using excessive pharmacophore query alignment
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions
Development of target focused library against drug target of P. falciparum using SVM and Molecular docking
Development of target-biased scoring functions for protein-ligand docking
Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening
Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism
Fragment-based identification of multi-target ligands by self-organizing map alignment
From chemical shift data through prediction to assignment and NMR LIMS - multiple functionalities of nmrshiftdb2
From eScience to iScience “I want Answers not Links” – new ways to search the Internet
GCC2011 – 25 years of computational chemistry meetings
Guiding protein-ligand docking with different experimental NMR-data
How often do follow-on activities occur - trends seen in a patent database for GPCRs
How the methodology of 3D structure preparation influences the quality of QSPR models?
http://Mcule.com: a public web service for drug discovery
Identification of hot-spot regions of N-type Ca2+ channel receptor by homology modeling and molecular dynamics study, for structure-based blocker design
Improvements in docking scoring functions: the physics-based perspective
Improving integrative searching of systems chemical biology data using semantic annotation
In silico identification of novel PKC ßII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study
In silico pK a prediction
INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships
Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling
Integrating logic-based machine learning and virtual screening to discover new drugs
Large scale chemical patent mining with UIMA and UNICORE
LICSS - a chemical spreadsheet in microsoft excel
Ligand based lead generation - considering chemical accessibility in rescaffolding approaches via BROOD
Mechanistic DFT studies – helicate-type complexes with different alcylic spacers
Modeling of molecular atomization energies using machine learning
Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment
Molecular modeling of lipid drug formulations
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment
MyChemise: a 2D drawing software that uses morphing for visualisation purposes
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pK a and enantiomeric excess of alkylation reactions
Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors
Open access: changing the way chemistry is published
Packaging free software chemistry programs in Debian GNU/Linux: past, present and future
ParaDockS – an open source framework for molecular docking
Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions
Postprocessing of molecular docking poses using binding free energy calculations
Potency-directed similarity searching using support vector machines
Predicting the mechanism of phospholipidosis
Preliminary characterization of N-trimethylchitosan as a nanocarrier for malarie vaccine
Probabilistic classifier: generated using randomised sub-sampling of the feature space
Putting the available chemical space to the fingertips of our scientists
QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”
QSPR designer – employ your own descriptors in the automated QSAR modeling process
Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system
Recent and current developments in handling Markush structures from chemical patents
Revisiting the dataflow principle for chemical information processing
SAR Analyzer: a tool for interactive SAR data visualization and navigation
Searching for tunnels of proteins – comparison of approaches and available software tools
Semantics vs. statistics in chemical markup
SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs
Sodium dependent glucose transporter (SGLT) 1 / 2 - elucidating inhibitor SAR and selectivity using homology modelling and 3D QSAR studies
Solvent-screening and co-crystal screening for drug development with COSMO-RS
Status of the InChI algorithm and InChI trust
Structure and thermodynamics of nonaqueous solvation by integral equation theory
Structured chemical class definitions and automated matching for chemical ontology evolution
Synergistic approach of structure-based and ligand-based drug design for the development of selective cannabinod receptor ligands
Systematic search for pairwise dependencies of torsion angles
Tabu search based global optimization algorithms for problems in computational chemistry
Targeting protein-protein interactions using methods of cheminformatics
Text-based similarity searching for hit- and lead-candidate identification
The assessment of computationally derived protein ensembles in protein-ligand docking
The GMX-Plugin for the CELLmicrocosmos MembraneEditor
TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories
Understanding nanostructure formation from first principles
Virtual screening and in silico design of novel inhibitors of bacterial lectins
Virtual screening for plant PARP inhibitors – what can be learned from human PARP inhibitors?
What's new in KNIME?
Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets