Antagonistic Trends Between Binding Affinity and Drug-Likeness in SARS-CoV-2 Mpro Inhibitors Revealed by Machine Learning

Antagonistic Trends Between Binding Affinity and Drug-Likeness in SARS-CoV-2 Mpro Inhibitors Revealed by Machine Learning

The SARS-CoV-2 main protease (Mpro) is a validated therapeutic target for inhibiting viral replication. Few compounds have advanced clinically, underscoring the difficulty in optimizing both target affinity and drug-like properties. To address this challenge, we integrated machine learning (ML), mol...

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Bibliographic Details
Main Authors: Anacleto Silva de Souza, Vitor Martins de Freitas Amorim, Eduardo Pereira Soares, Robson Francisco de Souza, Cristiane Rodrigues Guzzo
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Series:Viruses
Subjects:
drug discovery
hit-to-lead optimization challenges
main protease
SARS-CoV-2
machine learning
molecular dynamics simulations
Online Access:https://www.mdpi.com/1999-4915/17/7/935
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