Toward in silico structure-based ADMET prediction in drug discovery.
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Systems Pharmacology in Small Molecular Drug DiscoveryIDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug dataLooking for inhibitors of the dengue virus NS5 RNA-dependent RNA-polymerase using a molecular docking approachIn silico mechanistic profiling to probe small molecule binding to sulfotransferasesTowards structural systems pharmacology to study complex diseases and personalized medicineBioPPSy: An Open-Source Platform for QSAR/QSPR AnalysisModelling three-dimensional protein structures for applications in drug design.Integrated structure- and ligand-based in silico approach to predict inhibition of cytochrome P450 2D6.Irigenin, a novel lead from Western Himalayan chemiome inhibits Fibronectin-Extra Domain A induced metastasis in Lung cancer cells.Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer.Assays for the identification and prioritization of drug candidates for spinal muscular atrophyIn Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations.Balancing novelty with confined chemical space in modern drug discovery.pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures.Characterisation of data resources for in silico modelling: benchmark datasets for ADME properties.Improving compound-protein interaction prediction by building up highly credible negative samples.Applying machine learning techniques for ADME-Tox prediction: a review.In silico prediction of hERG inhibition.In silico ADME/T modelling for rational drug design.Synthesis, Biological Activity and Preliminary in Silico ADMET Screening of Polyamine Conjugates with Bicyclic Systems.Inhibition of IKKβ by celastrol and its analogues - an in silico and in vitro approach.Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitorsExtensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts.Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis.Computational Biology and Chemistry in MTi: Emphasis on the Prediction of Some ADMET Properties.Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence.Integrated Computational Approach for Virtual Hit Identification against Ebola Viral Proteins VP35 and VP40.The advancement of multidimensional QSAR for novel drug discovery - where are we headed?A rational free energy-based approach to understanding and targeting disease-causing missense mutationsAn interview with Philip Biggin, Section Editor for Computational, in silico and modelling studies.Molecular modeling, docking and ADMET studies towards development of novel Disopyramide analogs for potential inhibition of human voltage gated sodium channel proteins.Ginger components as new leads for the design and development of novel multi-targeted anti-Alzheimer's drugs: a computational investigation.Using structure- and Ligand-based pharmacophores as filters to discriminate Human Aryl Sulfotransferase 1A1 (SUL1A1) binders into substrates and inhibitors.Tailored Approaches in Drug Development and Diagnostics: From Molecular Design to Biological Model Systems.QSAR modeling and in silico design of small-molecule inhibitors targeting the interaction between E3 ligase VHL and HIF-1α.Comparative study on intestinal metabolism and absorption in vivo of ginsenosides in sulphur-fumigated and non-fumigated ginseng by ultra performance liquid chromatography quadruple time-of-flight mass spectrometry based chemical profiling approach.Preclinical evaluation and molecular docking of 1,3-benzodioxole propargyl ether derivatives as novel inhibitor for combating the histone deacetylase enzyme in cancer.Insights into molecular mechanisms of drug metabolism dysfunction of human CYP2C9*30.QSAR and Molecular Modeling Approaches for Prediction of Drug Metabolism
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P2860
Toward in silico structure-based ADMET prediction in drug discovery.
description
article científic
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article scientifique
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articol științific
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articolo scientifico
@it
artigo científico
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artigo científico
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artigo científico
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artikel ilmiah
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artikull shkencor
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artículo científico
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name
Toward in silico structure-based ADMET prediction in drug discovery.
@en
Toward in silico structure-based ADMET prediction in drug discovery.
@nl
type
label
Toward in silico structure-based ADMET prediction in drug discovery.
@en
Toward in silico structure-based ADMET prediction in drug discovery.
@nl
prefLabel
Toward in silico structure-based ADMET prediction in drug discovery.
@en
Toward in silico structure-based ADMET prediction in drug discovery.
@nl
P2093
P1433
P1476
Toward in silico structure-based ADMET prediction in drug discovery
@en
P2093
Bruno O Villoutreix
Philippe Vayer
Virginie Y Martiny
P356
10.1016/J.DRUDIS.2011.10.023
P577
2011-10-29T00:00:00Z