Molecular Modeling in Drug Design

Wade, Rebecca; Salo-Ahen, Outi

doi:10.3390/books978-3-03897-615-8

Download Url(s)

https://mdpi.com/books/pdfview/book/1187

Author(s)

Wade, Rebecca

Salo-Ahen, Outi

Language

English

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Abstract

This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules

URI

https://directory.doabooks.org/handle/20.500.12854/53851

Keywords

metadynamics; natural compounds; virtual screening; probe energies; molecular dynamics simulation; human ecto-5?-nucleotidase; neural networks; quantitative structure-activity relationship (QSAR); artificial intelligence; allosterism; in silico screening; drug discovery; amyloid fibrils; mechanical stability; adenosine receptors; adenosine receptor; ligand binding; promiscuous mechanism; AutoGrid; dynamic light scattering; resultant dipole moment; density-based clustering; Alzheimer’s disease; drug design; biophenols; enzymatic assays; all-atom molecular dynamics simulation; fragment screening; adenosine; docking; molecular docking; cosolvent molecular dynamics; turbidimetry; squalene synthase (SQS); molecular recognition; protein-peptide interactions; extracellular loops; FimH; binding affinity; rational drug design; de novo design; hyperlipidemia; AR ligands; aggregation; property prediction; PPI inhibition; deep learning; proteins; quantitative structure-property prediction (QSPR); protein protein interactions; boron cluster; target-focused pharmacophore modeling; ligand–protofiber interactions; structure-based drug design; scoring function; grid maps; solvent effect; adhesion; molecular dynamics; Traditional Chinese Medicine; steered molecular dynamics; interaction energy; EphA2-ephrin A1; molecular modeling; method development