The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study

• Main Authors: Mateus Sá Magalhães Serafim (Author), Simone Queiroz Pantaleão (Author), Elany Barbosa da Silva (Author), James H. McKerrow (Author), Anthony J. O'Donoghue (Author), Bruno Eduardo Fernandes Mota (Author), Kathia Maria Honorio (Author), Vinícius Gonçalves Maltarollo (Author)
• Format: Book
• Published: Frontiers Media S.A., 2023-07-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

Computer-Aided Drug Design (CADD) approaches, such as those employing quantitative structure-activity relationship (QSAR) methods, are known for their ability to uncover novel data from large databases. These approaches can help alleviate the lack of biological and chemical data, but some prediction...