Articles
Page 26 of 29
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Citation: Journal of Cheminformatics 2011 3(Suppl 1):P42
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Homology modelling of metabotropic glutamate receptor 2
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P40 -
Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P38 -
Predicting protein-protein interactions with DrugScorePPI: fully-flexible docking, scoring, and in silicoalanine-scanning
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P36 -
Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P34 -
Confab – generation of diverse low energy conformers
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P32 -
Cavka – a new automatic pharmacophore elucidation method in progress
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P31 -
Flexible alignment in 3D and its applications
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P30 -
Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P28 -
Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P27 -
Muse+TriposScore: a ligand-based de novo design approach
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P26 -
Atomistic details of the phosphodiester cleavage of ribonuclease H
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P25 -
Computational nanotechnology for functional coatings
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O24 -
Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P24 -
Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O23 -
Quantum chemical calculations on a unified pH scale for all phases
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P23 -
Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs)
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O22 -
Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P22 -
Towards targeting protein-protein interfaces with small molecules
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O21 -
LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P21 -
Generation of structure-based pharmacophores using energetic analysis – application on fragment docking
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O20 -
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P20 -
Predicting drug polypharmacology using a novel surface property similarity-based approach
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O19 -
Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P19 -
On the validity of popular assumptions in computational drug design
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O18 -
Application of a chemical reactivity database to predict toxicity for reactive mechanisms
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P18 -
Molecular simulation grid
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O17 -
Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P17 -
Improved chemical text mining of patents using infinite dictionaries, translation and automatic spelling correction
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O16 -
Thermodynamic models and factual data banks - ideal tools for the development of chemical processes
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O15 -
A framework and workflow system for virtual screening and molecular docking
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P15 -
De novodesign of molecular wires with optimal properties for solar energy conversion
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O14 -
Composite multiscale chemical informatics for formulations: challenges and solutions
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O13 -
Hydrogen placement in protein-ligand complexes under consideration of tautomerism
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P13 -
Chemical pattern visualization in 2D – the SMARTSviewer
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O12 -
Constraint counting on RNA and ribosomal structures: linking flexibility and function
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O11 -
Searching substructures in fragment spaces
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P11 -
Visualization and virtual screening in molecular property spaces
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P8 -
Graph kernels for chemoinformatics – a critical discussion
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O8 -
Representation of Markush structures: from molecules toward patents
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O7 -
Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P6 -
Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O6 -
Cheminformatics and computational chemistry in lead optimisation
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O5 -
Indigo: universal cheminformatics API
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P4 -
Chemical ontologies: what are they, what are they for and what are the challenges
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O4 -
Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O3 -
Discovering HDAC class II selective inhibitors by multidisciplinary approach
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P2 -
Cross-project HTS-datamining
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O2 -
Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods
Citation: Journal of Cheminformatics 2011 3(Suppl 1):P1 -
Hand in the snow
Citation: Journal of Cheminformatics 2011 3(Suppl 1):O1