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BioAssay: AID 346025

Binding affinity to beta cyclodextrin

This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation, and an efficient variable selection procedure, like the Genetic Algorithm, led to more ..
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 Tested Compounds
 Tested Compounds
All(233)
 
 
Unspecified(233)
 
 
 Tested Substances
 Tested Substances
All(233)
 
 
Unspecified(233)
 
 
AID: 346025
Data Source: ChEMBL (494054)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-26
Modify Date: 2013-05-08

Data Table ( Complete ):           All
Tested Compounds:
Description:
Title: Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.

Abstract: This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation, and an efficient variable selection procedure, like the Genetic Algorithm, led to models with satisfactory global accuracy and predictivity. But the best-final QSAR model is based on Topological descriptors meanwhile offering a reasonable interpretation. This QSAR model was able to explain ca. 84% of the variance in the experimental activity, and displayed very good internal cross-validation statistics and predictivity on external data. It shows that the driving forces for CD complexation are mainly hydrophobic and steric (van der Waals) interactions. Thus, the results of our study provide a valuable tool for future screening and priority testing of beta-CDs guest molecules.
(PMID: 19056282)
Comment
Putative Target:

ChEMBL Target ID: 22224
Target Type: ADMET
Pref Name: ADMET
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment
ChEMBL Assay Type: ADMET

ChEMBL Assay Data Source: Scientific Literature

Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1log Ks activity commentlog Ks activity commentString
2log Ks standard flaglog Ks standard flagInteger
3log Ks qualifierlog Ks qualifierString
4log Ks published valuelog Ks published valueFloat
5log Ks standard valuelog Ks standard valueFloat

Data Table (Concise)
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