Predictive and Descriptive CoMFA Models: The Effect of Variable Selection

Title:Predictive and Descriptive CoMFA Models: The Effect of Variable Selection

Volume: 21 Issue: 2

Author(s): Bakhtyar Sepehri, Nematollah Omidikia, Mohsen Kompany-Zareh and Raouf Ghavami*

Affiliation:

• Department of Chemistry, Faculty of Science, University of Kurdistan, Sanandaj,Iran

Keywords: CoMFA, variable selection, UVE-PLS, IVE-PLS, SPA-jackknife, FFD, SRD, D-optimal design.

Abstract: Aims & Scope: In this research, 8 variable selection approaches were used to investigate the effect of variable selection on the predictive power and stability of CoMFA models.

Materials & Methods: Three data sets including 36 EPAC antagonists, 79 CD38 inhibitors and 57 ATAD2 bromodomain inhibitors were modelled by CoMFA. First of all, for all three data sets, CoMFA models with all CoMFA descriptors were created then by applying each variable selection method a new CoMFA model was developed so for each data set, 9 CoMFA models were built. Obtained results show noisy and uninformative variables affect CoMFA results. Based on created models, applying 5 variable selection approaches including FFD, SRD-FFD, IVE-PLS, SRD-UVEPLS and SPA-jackknife increases the predictive power and stability of CoMFA models significantly.

Result & Conclusion: Among them, SPA-jackknife removes most of the variables while FFD retains most of them. FFD and IVE-PLS are time consuming process while SRD-FFD and SRD-UVE-PLS run need to few seconds. Also applying FFD, SRD-FFD, IVE-PLS, SRD-UVE-PLS protect CoMFA countor maps information for both fields.

Cite this article as:

Sepehri Bakhtyar , Omidikia Nematollah , Kompany-Zareh Mohsen and Ghavami Raouf *, Predictive and Descriptive CoMFA Models: The Effect of Variable Selection, Combinatorial Chemistry & High Throughput Screening 2018; 21 (2) . https://dx.doi.org/10.2174/1386207321666180212162028