QSAR studies on BK channel activators

QSAR studies were developed on the basis of a dataset comprising BK channel activators previously synthesized and biologically assayed in our laboratory, in order to obtain highly accurate models enabling prediction of affinity toward the channel for New Chemical Entities (NCEs). Many molecular desc...

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Bibliographic Details
Published in:Bioorganic & medicinal chemistry 2009, Vol.17 (1), p.319-325
Main Authors: Coi, Alessio, Fiamingo, Francesca Lidia, Livi, Oreste, Calderone, Vincenzo, Martelli, Alma, Massarelli, Ilaria, Bianucci, Anna Maria
Format: Article
Language:English
Subjects:
Artificial Intelligence
Biological and medical sciences
BK channel
CODESSA
Humans
Large-Conductance Calcium-Activated Potassium Channels - agonists
Medical sciences
Miscellaneous
Pharmacology. Drug treatments
QSAR
Quantitative Structure-Activity Relationship
Software
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Summary:QSAR studies were developed on the basis of a dataset comprising BK channel activators previously synthesized and biologically assayed in our laboratory, in order to obtain highly accurate models enabling prediction of affinity toward the channel for New Chemical Entities (NCEs). Many molecular descriptors were computed by the CODESSA software. They were initially exploited in order to rationally split the available dataset into training and test set pairs, which supplied the basis for the development of QSAR models. Models were subjected to rigorous validation analysis based on the estimate of several statistical parameters, for the seek of the most accurate and simplest model enabling prediction of BK channel affinity.
ISSN:0968-0896
1464-3391
DOI:10.1016/j.bmc.2008.10.068