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http://dx.doi.org/10.3389/fchem.2023.1165201 | DOI Listing |
J Enzyme Inhib Med Chem
December 2024
Department of Pharmacy, University of Pisa, Pisa, Italy.
We present a new computational approach, named , 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 as probes. By employing docking and molecular dynamics (MD) simulations, the most significant interactions formed by these probes within distinct regions of the binding site are identified.
View Article and Find Full Text PDFFront Chem
April 2024
School of Chemistry, The University of Sydney, Sydney, NSW, Australia.
Fragment-based drug discovery (FBDD) has emerged as a powerful strategy to confront the challenges faced by conventional drug development approaches, particularly in the context of central nervous system (CNS) disorders. FBDD involves the screening of libraries that comprise thousands of small molecular fragments, each no greater than 300 Da in size. Unlike the generally larger molecules from high-throughput screening that limit customisation, fragments offer a more strategic starting point.
View Article and Find Full Text PDFFuture Med Chem
September 2023
LAQV@REQUIMTE/Department of Chemistry & Biochemistry, University of Porto, Porto, 4169-007, Portugal.
Front Mol Biosci
February 2023
Department of Biosciences, University of Milano, Milano, Italy.
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