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Molecular Modeling in Drug Design

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ISBN: 9783038976141 Year: Pages: 220 DOI: 10.3390/books978-3-03897-615-8 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General) --- Science (General)
Added to DOAB on : 2019-04-05 10:34:31
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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

Keywords

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

Disease and the Hippo Pathway: Cellular and Molecular Mechanisms

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ISBN: 9783039217762 9783039217779 Year: Pages: 226 DOI: 10.3390/books978-3-03921-777-9 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology
Added to DOAB on : 2019-12-09 11:49:16
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Abstract

The Hippo pathway is a highly dynamic cellular signaling nexus that plays central roles in multiple cell types and regulates regeneration, metabolism, and development. The Hippo pathway integrates mechanotransduction, cell polarity, inflammation, and numerous types of paracrine signaling. If not tightly regulated, dysregulated Hippo pathway signaling drives the onset and progression of a range of diseases, including fibrosis and cancer. The molecular understanding of the Hippo pathway is rapidly evolving. This Special Issue contains ten articles contributed by established and up-and-coming Hippo pathway experts that, as a whole, provides an up-to-date overview of how dysregulated Hippo pathway activity is a common driver of specific diseases. The articles have a particular focus on the underlying molecular and cellular mechanisms that cause the Hippo pathway to go awry, and especially how this drives disease. The articles analyze disease-specific as well as common themes, which provides valuable insights into the fundamental molecular mechanisms in the dysfunctioning Hippo pathway, and thereby offer practical insights into potential future therapeutic intervention strategies.

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MDPI - Multidisciplinary Digital Publishing Institute (2)


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english (2)


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2019 (2)