The rise of molecular simulations in fragment-based drug design (FBDD): an overview
Abstract
Fragment-based drug discovery (FBDD) is an innovative approach, progressively more applied in the academic and industrial context, to enhance hit identification for previously considered undruggable biological targets. In particular, FBDD discovers low-molecular-weight (LMW) ligands (<300 Da) able to bind to therapeutically relevant macromolecules in an affinity range from the micromolar (μM) to millimolar (mM). X-ray crystallography (XRC) and...
Paper Details
Title
The rise of molecular simulations in fragment-based drug design (FBDD): an overview
Published Date
Sep 1, 2020
Journal
Volume
25
Issue
9
Pages
1693 - 1701
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