Practice and Challenges of Building a Semantic Framework for Chemogenomics ResearchThe ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity TestingPharmacophore-Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase α1Annotating Human P-Glycoprotein Bioassay DataBIGCHEM: Challenges and Opportunities for Big Data Analysis in ChemistryCheminformatics Research at the Unilever Centre for Molecular Science Informatics CambridgeMassCascade: Visual Programming for LC-MS Data Processing in MetabolomicsBest Practices for QSAR Model Development, Validation, and ExploitationHow Far Could We Go with Open Data - A Case Study for TRPV1 AntagonistsTaking Open Innovation to the Molecular Level - Strengths and LimitationsRedefining Cheminformatics with Intuitive Collaborative Mobile AppsOpen Drug Discovery Teams: A Chemistry Mobile App for CollaborationModeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM)Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future DevelopmentIdentification of Aurora-A Inhibitors by Ligand and Structure-Based Virtual Screening.Development of QSAR-Improved Statistical Potential for the Structure-Based Analysis of ProteinPeptide Binding Affinities.Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex.Analysis of the Resistance of Hepatitis C Virus NS5B Polymerase Inhibitors via Docking and Molecular Dynamics Simulation.Fractal Dimensions of Macromolecular Structures.In Pursuit of Fully Flexible Protein-Ligand Docking: Modeling the Bilateral Mechanism of Binding.Structure-Based Approaches to Target Fishing and Ligand Profiling.Probing Small-Molecule Binding to the Liver-X Receptor: A Mixed-Model QSAR Study.Electrostatic Similarity Determination Using Multiresolution Analysis.A New Method for Mapping the Molecular Surface of a Protein Structure Using a Spherical Self-Organizing Map.Fingerprint Kernels for Protein Structure Comparison.Advances in the Prediction of Turn Structures in Peptides and Proteins.Computational Prediction of DrugTarget Interactions Using Chemical, Biological, and Network Features.Erratum: Fractal Dimensions of Macromolecular Structures.LECTINPred: web Server that Uses Complex Networks of Protein Structure for Prediction of Lectins with Potential Use as Cancer Biomarkers or in Parasite Vaccine Design.BioGPS: The Music for the Chemo- and Bioinformatics Walzer.Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method.Structural Models for the Design of PKMzeta Inhibitors with Neurobiological Indications.3D Structure, Dimerization Modeling, and Lead Discovery by Ligand-protein Interaction Analysis of p60 Transcription Regulator Protein (p60TRP).The Art of Compiling Protein Binding Site Ensembles.Identification of CLK1 Inhibitors by a Fragment-linking Based Virtual Screening.Corrigendum: The Art of Compiling Protein Binding Site Ensembles.Investigating the Importance of the Pocket-estimation Method in Pocket-based Approaches: An Illustration Using Pocket-ligand Classification.Screening Chemicals for Receptor-Mediated Toxicological and Pharmacological Endpoints: Using Public Data to Build Screening Tools within a KNIME Workflow.Cross-Mapping of Protein - Ligand Binding Data Between ChEMBL and PDBbind.Solved and Unsolved Problems of Chemoinformatics
P1433
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P1433
description
Fachzeitschrift
@de
journal
@en
revista científica
@es
rivista scientifica
@it
vědecký časopis
@cs
wetenschappelijk tijdschrift van Wiley-VCH Verlag
@nl
مجلة
@ar
वैज्ञानिक पत्रिका
@hi
英语期刊
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name
Molecular Informatics
@ast
Molecular Informatics
@da
Molecular Informatics
@de
Molecular Informatics
@en
Molecular Informatics
@es
Molecular Informatics
@fi
Molecular Informatics
@fo
Molecular Informatics
@fr
Molecular Informatics
@is
Molecular Informatics
@it
type
label
Molecular Informatics
@ast
Molecular Informatics
@da
Molecular Informatics
@de
Molecular Informatics
@en
Molecular Informatics
@es
Molecular Informatics
@fi
Molecular Informatics
@fo
Molecular Informatics
@fr
Molecular Informatics
@is
Molecular Informatics
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altLabel
QSAR & Combinatorial Science
@fr
prefLabel
Molecular Informatics
@ast
Molecular Informatics
@da
Molecular Informatics
@de
Molecular Informatics
@en
Molecular Informatics
@es
Molecular Informatics
@fi
Molecular Informatics
@fo
Molecular Informatics
@fr
Molecular Informatics
@is
Molecular Informatics
@it
P243
P3181
P356
P1055
P1058
P1156
19900192900
P1159
P1160
Mol. Inform.
P123
P1250
P1277
P1476
Molecular Informatics
@en
P1813
Mol Inform
@en