about
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTSTarget prediction utilising negative bioactivity data covering large chemical spacePrediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization processChallenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXROnline chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical informationOpen Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery DatasetsPublic (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future DevelopmentProteochemometric modeling in a Bayesian framework.The potential of anti-malarial compounds derived from African medicinal plants, part III: an in silico evaluation of drug metabolism and pharmacokinetics profiling.An in silico evaluation of the ADMET profile of the StreptomeDB database.In silico drug metabolism and pharmacokinetic profiles of natural products from medicinal plants in the Congo basin.Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed?Recent advances in computer-aided drug design.Quantitative structure-activity relationship modeling of rat acute toxicity by oral exposureEvaluation of computational docking to identify pregnane X receptor agonists in the ToxCast database.Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules.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 reactionsReliably assessing prediction reliability for high dimensional QSAR data.Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictionsDeficiencies in the reporting of VD and t(1/2) in the FDA approved chemotherapy drug inserts.In silico pharmacology for drug discovery: applications to targets and beyondMachine learning methods and docking for predicting human pregnane X receptor activation.In silico prediction of ADMET properties: how far have we come?Future directions for drug transporter modelling.On exploring structure-activity relationships.Chemical predictive modelling to improve compound quality.The Next Era: Deep Learning in Pharmaceutical Research.Chemoinformatic Classification Methods and their Applicability Domain.How accurately can we predict the melting points of drug-like compounds?Supervised extensions of chemography approaches: case studies of chemical liabilities assessmentA Combinational Strategy of Model Disturbance and Outlier Comparison to Define Applicability Domain in Quantitative Structural Activity Relationship.Applicability Domain Dependent Predictive Uncertainty in QSAR Regressions.A Risk Assessment Perspective of Current Practice in Characterizing Uncertainties in QSAR Regression Predictions.Predictivity of Simulated ADME AutoQSAR Models over Time.Computer-aided prediction for medicinal chemistry via the Internet.In silico pharmacokinetic and molecular docking studies of small molecules derived from Indigofera aspalathoides Vahl targeting receptor tyrosine kinases.Prediction of In-silico ADME Properties of 1,2-O-Isopropylidene Aldohexose Derivatives.Enhanced QSAR model performance by integrating structural and gene expression information.Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets.
P2860
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P2860
description
2006 nî lūn-bûn
@nan
2006 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Can we estimate the accuracy of ADME-Tox predictions?
@ast
Can we estimate the accuracy of ADME-Tox predictions?
@en
Can we estimate the accuracy of ADME-Tox predictions?
@nl
type
label
Can we estimate the accuracy of ADME-Tox predictions?
@ast
Can we estimate the accuracy of ADME-Tox predictions?
@en
Can we estimate the accuracy of ADME-Tox predictions?
@nl
prefLabel
Can we estimate the accuracy of ADME-Tox predictions?
@ast
Can we estimate the accuracy of ADME-Tox predictions?
@en
Can we estimate the accuracy of ADME-Tox predictions?
@nl
P2093
P1433
P1476
Can we estimate the accuracy of ADME-Tox predictions?
@en
P2093
Douglas C Rohrer
Gennadiy I Poda
Pierre Bruneau
P304
P356
10.1016/J.DRUDIS.2006.06.013
P577
2006-08-01T00:00:00Z