Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning

29 October 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

A unique approach to bioactivity and chemical data curation coupled with Random forest analyses has led to a series of target-specific and cross-validated Predictive Feature Fingerprints (PFF) that have high predictability across multiple therapeutic targets and disease stages involved in the SARS-CoV-2 induced COVID-19 pandemic, which include plasma kallikrein, HIV protease, NSP5, NSP12, JAK family and AT-1. The approach was highly accurate in determining the matched target for the different compound sets and suggests that the models could be used for virtual screening of target specific compound libraries. The curation-modeling process was successfully applied to a SARS-CoV-2 phenotypic screen and could be used for predictive bioactivity estimation and prioritization for clinical trial selection, virtual screening of drug libraries for repurposing of drug molecules, and analysis and direction of proprietary datasets.

Keywords

SARS-CoV-2
COVID-19
Artificial Intelligence
QSAR modeling approaches
Random Forest
Cluster Analysis
Plasma Kallikrein
HIV protease
NSP5
NSP12
JAK 1
JAK 2
JAK 3
Angiotensin II receptors

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.