Derivation and validation of toxicophores for mutagenicity prediction.
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Applications of the InChI in cheminformatics with the CDK and BioclipseMolecular ChemometricsStructuprint: a scalable and extensible tool for two-dimensional representation of protein surfaces.Minimal Pharmacophoric Elements and Fragment Hopping, an Approach Directed at Molecular Diversity and Isozyme Selectivity. Design of Selective Neuronal Nitric Oxide Synthase InhibitorsCross-validation pitfalls when selecting and assessing regression and classification modelsFiltered circular fingerprints improve either prediction or runtime performance while retaining interpretabilityDiscovering associations in biomedical datasets by link-based associative classifier (LAC)An integrated in silico approach to design specific inhibitors targeting human poly(a)-specific ribonucleaseMutagenicity in a Molecule: Identification of Core Structural Features of Mutagenicity Using a Scaffold AnalysisAn open source multistep model to predict mutagenicity from statistical analysis and relevant structural alerts.The toxicity of crude 4-methylcyclohexanemethanol (MCHM): review of experimental data and results of predictive models for its constituents and a putative metabolite.Toxicity data informatics: supporting a new paradigm for toxicity prediction.Understanding genetic toxicity through data mining: the process of building knowledge by integrating multiple genetic toxicity databases.Discovering collectively informative descriptors from high-throughput experimentsReceptor-Based Discovery of a Plasmalemmal Monoamine Transporter Inhibitor via High Throughput Docking and Pharmacophore Modeling.Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A.An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential.Assessing toxicological data quality: basic principles, existing schemes and current limitations.Strategies for the generation, validation and application of in silico ADMET models in lead generation and optimization.ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactionsComparison of in silico models for prediction of mutagenicity.Genetic toxicology in the 21st century: reflections and future directions.Identification of a novel selective serotonin reuptake inhibitor by coupling monoamine transporter-based virtual screening and rational molecular hybridizationPharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands.pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures.Comparative evaluation of 11 in silico models for the prediction of small molecule mutagenicity: role of steric hindrance and electron-withdrawing groups.The expanding role of predictive toxicology: an update on the (Q)SAR models for mutagens and carcinogens.Accurate and interpretable computational modeling of chemical mutagenicityPredictive models for carcinogenicity and mutagenicity: frameworks, state-of-the-art, and perspectives.Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity.The computational prediction of genotoxicity.A review of the electrophilic reaction chemistry involved in covalent DNA binding.A review of the use of in silico methods to predict the chemistry of molecular initiating events related to drug toxicity.Role of in silico genotoxicity tools in the regulatory assessment of pharmaceutical impurities.An integrated approach to model the biomagnification of organic pollutants in aquatic food webs of the Yangtze Three Gorges Reservoir ecosystem using adapted pollution scenarios.lazar: a modular predictive toxicology frameworkIn silico ADME/T modelling for rational drug design.Toxicophore exploration as a screening technology for drug design and discovery: techniques, scope and limitations.Marine Inspired 2-(5-Halo-1H-indol-3-yl)-N,N-dimethylethanamines as Modulators of Serotonin Receptors: An Example Illustrating the Power of Bromine as Part of the Uniquely Marine Chemical Space.Mutagenic and carcinogenic structural alerts and their mechanisms of action.
P2860
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P2860
Derivation and validation of toxicophores for mutagenicity prediction.
description
2005 nî lūn-bûn
@nan
2005 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Derivation and validation of toxicophores for mutagenicity prediction.
@ast
Derivation and validation of toxicophores for mutagenicity prediction.
@en
type
label
Derivation and validation of toxicophores for mutagenicity prediction.
@ast
Derivation and validation of toxicophores for mutagenicity prediction.
@en
prefLabel
Derivation and validation of toxicophores for mutagenicity prediction.
@ast
Derivation and validation of toxicophores for mutagenicity prediction.
@en
P356
P1476
Derivation and validation of toxicophores for mutagenicity prediction.
@en
P2093
Jeroen Kazius
Roberta Bursi
P304
P356
10.1021/JM040835A
P407
P50
P577
2005-01-01T00:00:00Z