Watermelon: setup and validation of an in silico fragment-based approach

• Main Authors: Miriana Di Stefano (Author), Salvatore Galati (Author), Lisa Piazza (Author), Francesca Gado (Author), Carlotta Granchi (Author), Marco Macchia (Author), Antonio Giordano (Author), Tiziano Tuccinardi (Author), Giulio Poli (Author)
• Format: Book
• Published: Taylor & Francis Group, 2024-12-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

We present a new computational approach, named Watermelon, designed for the development of pharmacophore models based on receptor structures. The methodology involves the sampling of potential hotspots for ligand interactions within a protein target's binding site, utilising molecular fragments...