Aromatic Rings Commonly Used in Medicinal Chemistry: Force Fields Comparison and Interactions With Water Toward the Design of New Chemical Entities

• Main Authors: Marcelo D. Polêto (Author), Victor H. Rusu (Author), Bruno I. Grisci (Author), Marcio Dorn (Author), Roberto D. Lins (Author), Hugo Verli (Author)
• Format: Book
• Published: Frontiers Media S.A., 2018-04-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

The identification of lead compounds usually includes a step of chemical diversity generation. Its rationale may be supported by both qualitative (SAR) and quantitative (QSAR) approaches, offering models of the putative ligand-receptor interactions. In both scenarios, our understanding of which inte...