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Molecular Modeling in Drug Design

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

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Bibliographic Details
Main Authors:	Wade, Rebecca, Salo-Ahen, Outi
Format:	Livro
Language:	Inglês
Published:	MDPI - Multidisciplinary Digital Publishing Institute 2019
Subjects:	QD1-999 Q1-390 thema EDItEUR::P Mathematics and Science::PN Chemistry 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
Online Access:	https://directory.doabooks.org/handle/20.500.12854/53851
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