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BioAssay: AID 515780

Intrinsic solubility of the compound in water

Solubility plays a very important role in the selection of compounds for drug screening. In this context, a QSAR model was developed for predicting water solubility of drug-like compounds. First, a set of relevant parameters for establishing a drug-like chemical space was defined. The comparison of chemical structures from the FDAMDD and PHYSPROP databases allowed the selection of properties that more ..
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 Tested Compounds
 Tested Compounds
All(101)
 
 
Unspecified(101)
 
 
 Tested Substances
 Tested Substances
All(101)
 
 
Unspecified(101)
 
 
AID: 515780
Data Source: ChEMBL (663634)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2011-09-17
Modify Date: 2014-05-27

Data Table ( Complete ):           View All Data
Tested Compounds:
Description:
Title: QSAR-based solubility model for drug-like compounds.

Abstract: Solubility plays a very important role in the selection of compounds for drug screening. In this context, a QSAR model was developed for predicting water solubility of drug-like compounds. First, a set of relevant parameters for establishing a drug-like chemical space was defined. The comparison of chemical structures from the FDAMDD and PHYSPROP databases allowed the selection of properties that were more efficient in discriminating drug-like compounds from other chemicals. These filters were later on applied to the PHYSPROP database and 1174 chemicals fulfilling these criteria and with experimental solubility information available at 25#C were retained. Several QSAR solubility models were developed from this set of compounds, and the best one was selected based on the accuracy of correct classifications obtained for randomly chosen training and validation subsets. Further validation of the model was performed with a set of 102 drugs for which experimental solubility data have been recently reported. A good agreement between the predictions and the experimental values confirmed the reliability of the QSAR model.
(PMID: 20810286)
Comment
Putative Target:
ChEMBL Target ID: 22229
Target Type: NO TARGET
Pref Name: No relevant target
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment - additional comments and annotations
From ChEMBL:
Assay Type: Physicochemical
Assay Data Source: Scientific Literature
BAO: Assay Format: small-molecule physicochemical format
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1Solubility activity commentSolubility activity commentString
2Solubility standard flagSolubility standard flagInteger
3Solubility qualifierSolubility qualifierString
4Solubility published valueSolubility published valueFloatmg/L
5Solubility standard valueSolubility standard valueFloatug.mL-1
6Solubility data validitySolubility data validityString

Data Table (Concise)
Data Table ( Complete ):     View All Data
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