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.

QSAR Studies on BK Channel Activators

CALDERONE, VINCENZO;MARTELLI, ALMA;BIANUCCI, ANNA MARIA PAOLA
2009

Abstract

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.
Coi, Alessio; FIAMINGO FRANCESCA, Lidia; Livi, Oreste; Calderone, Vincenzo; Martelli, Alma; Massarelli, Ilaria; Bianucci, ANNA MARIA PAOLA
File in questo prodotto:
File Dimensione Formato  
Bmc Coi et al 2009.pdf

solo utenti autorizzati

Descrizione: Articolo finale
Tipologia: Versione finale editoriale
Licenza: NON PUBBLICO - Accesso privato/ristretto
Dimensione 216.59 kB
Formato Adobe PDF
216.59 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/197004
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 15
  • ???jsp.display-item.citation.isi??? 16
social impact