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 Найдено научных статей и публикаций: 6, для научной тематики: QSAR


Связанные научные тематики:
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1.

Computer modeling of blood brain barrier permeability for physiologically active compounds (публикация автора на scipeople)   

Raevsky O.A., Solodova S.L., Lagunin A.A., Poroikov V.V. - Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry , 2013
The review considers the current level of computer modelling of the relationship between structure of organic compounds and drugs and their ability to penetrate the blood brain barrier (BBB). All descriptors that influence BBB permeability within...
2.

QSAR modelling of rat acute toxicity on the basis of PASS prediction (публикация автора на scipeople)   

Lagunin A., Zakharov A., Filimonov D., Poroikov V. - Molecular Informatics , 2011
The method for QSAR modelling of rat acute toxicity based on the combination of QNA (Quantitative Neighbourhoods of Atoms) descriptors, PASS (Prediction of Activity Spectra for Substances) predictions and self-consistent regression (SCR) is...
3.

Building a chemical space based on fragment descriptors (публикация автора на scipeople)   

I. Baskin, A. Varnek - Combinatorial Chemistry and High Throughput Screening , 2008
This article reviews the application of fragment descriptors at different stages of virtual screening: filtering, similarity search, and direct activity assessment using QSAR/QSPR models. Several case studies are considered. It is demonstrated...
4.

QNA based “Star Track” QSAR approach (публикация автора на scipeople)   

Filimonov D.A., Zakharov A.V., Lagunin A.A., Poroikov V.V. - SAR and QSAR in Environmental Research , 2009
In the existing QSAR methods any molecule is represented as a single point in many-dimensional space of molecular descriptors. We proposed a new QSAR approach based on Quantitative Neighbourhoods of Atoms (QNA) descriptors, which characterize each...
5.

New approach for QSAR modeling of the acute toxicity (публикация автора на scipeople)   

Lagunin A.A., Zakharov A.V., Filimonov D.A., Poroikov V.V. - SAR & QSAR in Environmental Research , 2007
A new QSAR approach based on a Quantitative Neighbourhoods of Atoms description of molecular structures and self-consistent regression was developed. Its prediction accuracy, advantages and limitations were analysed from three sets of published...
6.

Evaluation of the local anaesthetic activity of 3-aminobenzo[d]isothiazole derivatives using the rat sciatic nerve model (публикация автора на scipeople)   

Geronikaki A., Vicini P., Dabarakis N., Lagunin A., Poroikov V., Dearden J., Modarresi H., Hewitt M., Theophilidis G. - Eur. J. Med. Chem. , 2009
On the basis of computer prediction of biological activity by PASS and toxicity by DEREK, the most promising 32-alkylaminoacyl derivatives of 3-aminobenzo[d]isothiazole were selected for possible local anaesthetic action. This action was...