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P1343
Confidence limits, error bars and method comparison in molecular modeling. Part 1: the calculation of confidence intervalsScientific workflow systems: Pipeline Pilot and KNIMEBlind prediction of HIV integrase binding from the SAMPL4 challengeVirtual Computational Chemistry Laboratory – Design and DescriptionVEGA – An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programmingDOCK 4.0: Search strategies for automated molecular docking of flexible molecule databasesModeling ligand recognition at the P2Y12 receptor in light of X-ray structural information.Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discoveryThe DINGO dataset: a comprehensive set of data for the SAMPL challengeInterrogating HIV integrase for compounds that bind- a SAMPL challengeThermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental dataMany InChIs and quite some featA comparison of progestin and androgen receptor binding using the CoMFA techniqueAn improved nicotinic pharmacophore and a stereoselective CoMFA-model for nicotinic agonists acting at the central nicotinic acetylcholine receptors labelled byQSAR of benzene derivatives: comparison of classical descriptors, quantum theoretic parameters and flip regression, exemplified by phenylalkylamine hallucinogensInvestigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniquesComputer-aided drug design: the next 20 yearsOptimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?Lead Finder docking and virtual screening evaluation with Astex and DUD test setsDocking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glideCommunity benchmarks for virtual screening3D-QSAR study of hallucinogenic phenylalkylamines by using CoMFA approachA consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring functionPrediction of binding constants of protein ligands: a fast method for the prioritization of hits obtained from de novo design or 3D database search programsPublic access to X-ray diffraction dataOptimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screeningBALLView: an object-oriented molecular visualization and modeling frameworkOnline chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical informationActivity, assay and target data curation and quality in the ChEMBL databaseBigger data, collaborative tools and the future of predictive drug discoveryThe Protein Data Bank archive as an open data resourceScientific and technical data sharing: a trading perspectiveA crystallographic perspective on sharing data and knowledgeFreeSolv: a database of experimental and calculated hydration free energies, with input filesLions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular designDrug design for ever, from hype to hopeRecommendations for evaluation of computational methodsBlinded predictions of distribution coefficients in the SAMPL5 challengeIn search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptorKinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design
P1433
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P1433
description
journal
@en
revista científica
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rivista scientifica
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wetenschappelijk tijdschrift van Springer Science+Business Media
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wissenschaftliches Fachmagazin
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name
Journal of Computer - Aided Molecular Design
@ast
Journal of Computer - Aided Molecular Design
@da
Journal of Computer - Aided Molecular Design
@en
Journal of Computer - Aided Molecular Design
@es
Journal of Computer - Aided Molecular Design
@fi
Journal of Computer - Aided Molecular Design
@fr
Journal of Computer - Aided Molecular Design
@it
Journal of Computer - Aided Molecular Design
@nb
Journal of Computer - Aided Molecular Design
@nl
Journal of Computer - Aided Molecular Design
@nn
type
label
Journal of Computer - Aided Molecular Design
@ast
Journal of Computer - Aided Molecular Design
@da
Journal of Computer - Aided Molecular Design
@en
Journal of Computer - Aided Molecular Design
@es
Journal of Computer - Aided Molecular Design
@fi
Journal of Computer - Aided Molecular Design
@fr
Journal of Computer - Aided Molecular Design
@it
Journal of Computer - Aided Molecular Design
@nb
Journal of Computer - Aided Molecular Design
@nl
Journal of Computer - Aided Molecular Design
@nn
altLabel
Journal of Computer-Aided Molecular Design
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Journal of Computer-Aided Molecular Design
@nl
prefLabel
Journal of Computer - Aided Molecular Design
@ast
Journal of Computer - Aided Molecular Design
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Journal of Computer - Aided Molecular Design
@en
Journal of Computer - Aided Molecular Design
@es
Journal of Computer - Aided Molecular Design
@fi
Journal of Computer - Aided Molecular Design
@fr
Journal of Computer - Aided Molecular Design
@it
Journal of Computer - Aided Molecular Design
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Journal of Computer - Aided Molecular Design
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Journal of Computer - Aided Molecular Design
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P236
P6981
P4616
P1058
P1476
Journal of Computer - Aided Molecular Design
@en
Journal of Computer-Aided Molecular Design
@en
P1813
JCAMD
@en