HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR

• Main Authors: Francesca Ferrari (Author), Maicol Bissaro (Author), Simone Fabbian (Author), Jessica De Almeida Roger (Author), Stefano Mammi (Author), Stefano Moro (Author), Massimo Bellanda (Author), Mattia Sturlese (Author)
• Format: Book
• Published: Taylor & Francis Group, 2021-01-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

Fragment-based lead discovery (FBLD) is one of the most efficient methods to develop new drugs. We present here a new computational protocol called High-Throughput Supervised Molecular Dynamics (HT-SuMD), which makes it possible to automatically screen up to thousands of fragments, representing ther...