QSAR modeling approaches to identify a novel ACE2 inhibitor that selectively bind with the C and N terminals of the ectodomain

• Main Authors: Jawarkar, Rahul D, Zaki, Magdi E A, Al-Hussain, Sami A, Al-Mutairi, Aamal A, Samad, Abdul, Mukerjee, Nobendu, Ghosh, Arabinda, Masand, Vijay H, Long, Chiau Ming *, Rashid, Summya
• Format: Article
• Published: Taylor and Francis Group 2024
• Subjects: QP Physiology; RM Therapeutics. Pharmacology
• Online Access: http://eprints.sunway.edu.my/2550/; https://doi.org/10.1080/07391102.2023.2205948

Due to the high rates of drug development failure and the massive expenses associated with drug discovery, repurposing existing drugs has become more popular. As a result, we have used QSAR modelling on a large and varied dataset of 657 compounds in an effort to discover both explicit and subtle str...