Abstract:
:This article represents a minireview of work published so far in the 21st century in the in silico ADMET field of research related to investigations in the areas of solubility, hERG and cytochrome P450 3A4. Various approaches including 2D- and 3D-QSARs and pharmacophore modelling are discussed. The pros and cons of the methods used and models derived are examined. More general remarks on model development and validation are also reported.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Norinder Udoi
10.1080/10629360412331319835keywords:
subject
Has Abstractpub_date
2005-02-01 00:00:00pages
1-11issue
1-2eissn
1062-936Xissn
1029-046Xjournal_volume
16pub_type
杂志文章,评审abstract::Chagas disease is endemic to 21 Latin American countries and is a great public health problem in that region. Current chemotherapy remains unsatisfactory; consequently the need to search for new drugs persists. Here we present a new approach to identify novel compounds with potential anti-chagasic action. A large data...
journal_title:SAR and QSAR in environmental research
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journal_title:SAR and QSAR in environmental research
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abstract::An improved binary differential search (improved BDS) algorithm is proposed for QSAR classification of diverse series of antimicrobial compounds against Candida albicans inhibitors. The transfer functions is the most important component of the BDS algorithm, and converts continuous values of the donor into discrete va...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
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abstract::Aedes aegypti is the primary vector of several infectious viruses that cause yellow, dengue, chikungunya, and Zika fevers. Recently, plant-derived products have been tested as safe and eco-friendly larvicides against Ae. aegypti. The present study aimed to improve QSAR models for 62 larvicidal phytocompounds against A...
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abstract::It is well known that bromodomain-containing protein 4 (BRD4) has been thought as a promising target utilized for treating various human diseases, such as inflammatory disorders, malignant tumours, acute myelogenous leukaemia (AML), bone diseases, etc. For this study, molecular dynamics (MD) simulations, binding free ...
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journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
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journal_title:SAR and QSAR in environmental research
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pub_type: 杂志文章,评审
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journal_title:SAR and QSAR in environmental research
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abstract::The present theoretical study analyses the Quantum QSPR fundamental linear equation predictive power. Two main alternative algorithms, among several possible choices, are fully described in an add one and add many basis, while the other possibilities are only sketched out. It is shown that one can also apply the descr...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
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更新日期:2007-05-01 00:00:00
abstract::Artificial neural networks (ANN) can be used for the direct QSAR analysis of percent effect biological data, thus avoiding the bias introduced by arbitrarily chosen classes and the loss of information due to prior classification. For two data sets the ANN results are compared with those obtained by adaptive least squa...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
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更新日期:1993-01-01 00:00:00
abstract::Strong sorption of hydrophobic organic contaminants to soot or black carbon (BC) is an important environmental process limiting the bioremediation potential of contaminated soils and sediments. Reliable methods to predict BC sorption coefficients for organic contaminants are therefore required. A computer simulation b...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
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更新日期:2009-01-01 00:00:00
abstract::The evaluation of persistency of chemicals in environmental media (water, soil, sediment) is included in European Regulations, in the context of the Persistence, Bioaccumulation and Toxicity (PBT) assessment. In silico predictions are valuable alternatives for compounds screening and prioritization. However, already e...
journal_title:SAR and QSAR in environmental research
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abstract::The charged partial surface area, or CPSA descriptors were originally designed for use in structure-physical relationship studies to capture information about the features of molecules responsible for polar intermolecular interactions. Since their development, they have found applications in a broad variety of both st...
journal_title:SAR and QSAR in environmental research
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更新日期:2002-03-01 00:00:00
abstract::Three modelling systems (MultiCase®, LeadScope® and MDL® QSAR) were used for construction of androgenic receptor antagonist models. There were 923-942 chemicals in the training sets. The models were cross-validated (leave-groups-out) with concordances of 77-81%, specificity of 78-91% and sensitivity of 51-76%. The spe...
journal_title:SAR and QSAR in environmental research
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更新日期:2011-03-01 00:00:00
abstract::Quantitative structure-property relationship modelling can be a valuable alternative method to replace or reduce experimental testing. In particular, some endpoints such as octanol-water (KOW) and organic carbon-water (KOC) partition coefficients of polychlorinated biphenyls (PCBs) are easier to predict and various mo...
journal_title:SAR and QSAR in environmental research
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doi:10.1080/1062936X.2016.1158734
更新日期:2016-04-01 00:00:00
abstract::Major scientific hurdles in the acceptance of quantitative structure-activity relationships (QSAR) for regulatory purposes have been identified. First, when quantifying important features of chemical structure complexities of molecular structure have often been ignored. More mechanistic modelling of chemical structure...
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journal_title:SAR and QSAR in environmental research
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journal_title:SAR and QSAR in environmental research
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abstract::The toxicological assessment of genotoxic impurities is important in the regulatory framework for pharmaceuticals. In this context, the application of promising computational methods (e.g. Quantitative Structure-Activity Relationships (QSARs), Structure-Activity Relationships (SARs) and/or expert systems) for the eval...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章,评审
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journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章,评审
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journal_title:SAR and QSAR in environmental research
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abstract::Abstract In 1993, an international project on QSAR has been started with funding from the Commission of the European Union. The first part of the project is focused on preparing an overview of existing models for the prediction of environmental parameters such as bioconcentration, sorption, degradation and ecotoxici...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
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abstract::The aim of this study was to evaluate a multivariate statistical model, utilising Partial Least Squares (PLS) analysis, for the prediction of the acute toxicity of aliphatic chemicals to the ciliate Tetrahymena pyriformis. A model was developed that was capable of making a prediction regardless the mechanism of toxic ...
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更新日期:2003-08-01 00:00:00
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journal_title:SAR and QSAR in environmental research
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abstract::Abstract On the basis of a set of 593 experimental octanol/water partition coefficients (log P) for pesticides, the simulation performances of two models using computable descriptors are compared. The back propagation neural network model designed from autocorrelation descriptors (SAR QSAR Environ. Res. (1997), 7, 1...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
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更新日期:1999-07-01 00:00:00
abstract::Quantitative structure-activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 activ...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2011.623320
更新日期:2011-10-01 00:00:00