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

• Үндсэн зохиолчид: Mateus Sá Magalhães Serafim (Зохиогч), Simone Queiroz Pantaleão (Зохиогч), Elany Barbosa da Silva (Зохиогч), James H. McKerrow (Зохиогч), Anthony J. O'Donoghue (Зохиогч), Bruno Eduardo Fernandes Mota (Зохиогч), Kathia Maria Honorio (Зохиогч), Vinícius Gonçalves Maltarollo (Зохиогч)
• Формат: Ном
• Хэвлэсэн: Frontiers Media S.A., 2023-07-01T00:00:00Z.
• Нөхцлүүд: article
• Онлайн хандалт: 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...