The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
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Identification of novel functional inhibitors of acid sphingomyelinaseHow drugs get into cells: tested and testable predictions to help discriminate between transporter-mediated uptake and lipoidal bilayer diffusionMolecular ChemometricsProteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small moleculesILPC: simple chemometric tool supporting the design of ionic liquidsPrediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small moleculesReliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validationOnline chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical informationInteractions of Indole Derivatives with β-Cyclodextrin: A Quantitative Structure-Property Relationship StudySimplifying multidimensional fermentation dataset analysis and visualization: One step closer to capturing high-quality mutant strains.Development of QSAR-Improved Statistical Potential for the Structure-Based Analysis of ProteinPeptide Binding Affinities.Building a virtual ligand screening pipeline using free software: a surveyProteochemometric modeling in a Bayesian framework.Improving the usefulness of molecular similarity-based chemical prioritization strategies.Global Model for Octanol-Water Partition Coefficients from Proton Nuclear Magnetic Resonance Spectra.Data Mining and Machine Learning Tools for Combinatorial Material Science of All-Oxide Photovoltaic Cells.Prediction of new Hsp90 inhibitors based on 3,4-isoxazolediamide scaffold using QSAR study, molecular docking and molecular dynamic simulationInduction of decision trees using genetic programming for modelling ecotoxicity data: adaptive discretization of real-valued endpoints.Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds.Data-driven model for the prediction of protein transmembrane regions.Does applicability domain exist in microarray-based genomic research?On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?Role of physicochemical properties in the estimation of skin permeability: in vitro data assessment by Partial Least-Squares Regression.Anti-tubercular drug designing by structure based screening of combinatorial libraries.A Mechanism-based QSTR Model for Acute to Chronic Toxicity Extrapolation: A Case Study of Antibiotics on Luminous BacteriaMulti-target QSAR modelling in the analysis and design of HIV-HCV co-inhibitors: an in-silico study.Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomesHighlighting and trying to overcome a serious drawback with QSPR studies; data collection in different experimental conditions (mixed-QSPR).Advances in computational methods to predict the biological activity of compounds.Strategies for the generation, validation and application of in silico ADMET models in lead generation and optimization.Development and implementation of (Q)SAR modeling within the CHARMMing web-user interfaceExploring novel KDR inhibitors based on pharmaco-informatics methodology.In silico prediction of human serum albumin binding for drug leads.A rapid identification of hit molecules for target proteins via physico-chemical descriptors.The use of pseudo-equilibrium constant affords improved QSAR models of human plasma protein bindingReviewing ligand-based rational drug design: the search for an ATP synthase inhibitor.Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions.Time series analysis as input for clinical predictive modeling: modeling cardiac arrest in a pediatric ICUIn silico identification of structure requirement for novel thiazole and oxazole derivatives as potent fructose 1,6-bisphosphatase inhibitors.
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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
description
article
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 2003
@uk
ലേഖനം
@ml
name
The Importance of Being Earnes ...... Interpretation of QSPR Models
@en
The Importance of Being Earnes ...... Interpretation of QSPR Models
@nl
type
label
The Importance of Being Earnes ...... Interpretation of QSPR Models
@en
The Importance of Being Earnes ...... Interpretation of QSPR Models
@nl
prefLabel
The Importance of Being Earnes ...... Interpretation of QSPR Models
@en
The Importance of Being Earnes ...... Interpretation of QSPR Models
@nl
P356
P1476
The Importance of Being Earnes ...... Interpretation of QSPR Models
@en
P2093
Paola Gramatica
Vijay?K. Gombar
P356
10.1002/QSAR.200390007
P577
2003-04-01T00:00:00Z