Sigma-2 receptor ligands QSAR model dataset

Antonio Rescifina; Giuseppe Floresta; Agostino Marrazzo; Carmela Parenti; Orazio Prezzavento; Giovanni Nastasi; Maria Dichiara; Emanuele Amata

doi:10.1016/j.dib.2017.06.022

Sigma-2 receptor ligands QSAR model dataset

Data Brief. 2017 Jun 16:13:514-535. doi: 10.1016/j.dib.2017.06.022. eCollection 2017 Aug.

Authors

Antonio Rescifina¹, Giuseppe Floresta^{1

2}, Agostino Marrazzo¹, Carmela Parenti¹, Orazio Prezzavento¹, Giovanni Nastasi³, Maria Dichiara¹, Emanuele Amata¹

Affiliations

¹ Department of Drug Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
² Department of Chemical Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.
³ Department of Mathematics and Computer Sciences, University of Catania, Viale A. Doria 6, 95125 Catania, Italy.

Abstract

The data have been obtained from the Sigma-2 Receptor Selective Ligands Database (S2RSLDB) and refined according to the QSAR requirements. These data provide information about a set of 548 Sigma-2 (σ₂) receptor ligands selective over Sigma-1 (σ₁) receptor. The development of the QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together). Data here reported include the regression for σ₂ receptor pK_i QSAR models. The QSAR model was also employed to predict the σ₂ receptor pK_i values of the FDA approved drugs that are herewith included.