Data for: The development of a predictive model to identify potential HIV-1 attachment inhibitors

Published: 18 April 2020| Version 1 | DOI: 10.17632/n3zvt37d7d.1
Ken McGarry


These are the QSAR data in the SDF format.SDF is one of a family of chemical-data file formats developed by MDL; it is intended especially for structural information. "SDF" stands for structure-data file, and SDF files actually wrap the molfile (MDL Molfile) format. We use the chemminer package to manage this format. QSAR_187.sdf contains the 187 compounds we selected through the literature for training the models., obviously contains 5000compounds.sdf - GitHub limits you to 25MB files, obviously contains 2nd-5000compounds.sdf- GitHub limits you to 25MB files The other files are R code, these performed the data preprocessing, model building and analysis.



Artificial Neural Networks, Principal Component Analysis, Quantitative Structure-Activity Relationship