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This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact

Science: general issues --- Pharmacology --- chemoinformatics --- drug design --- Molecular modeling --- Computational Chemistry --- QSAR --- molecular docking --- QSPR --- Virtual Screening --- molecular dynamics --- chemoinformatics --- drug design --- Molecular modeling --- Computational Chemistry --- QSAR --- molecular docking --- QSPR --- Virtual Screening --- molecular dynamics

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Organic Electronics is a rapidly evolving multidisciplinary research field at the interface between Organic Chemistry and Physics. Organic Electronics is based on the use of the unique optical and electrical properties of π-conjugated materials that range from small molecules to polymers. The wide activity of researchers in Organic Electronics is testament to the fact that its potential is huge and its list of potential applications almost endless. Application of these electronic and optoelectronic devices range from Organic Field Effect Transistors (OFETs) to Organic Light Emitting Diodes (OLEDs) and Organic Solar Cells (OSCs), sensors, etc. We invited a series of colleagues to contribute to this Special Issue with respect to the aforementioned concepts and keywords. The goal for this Special Issue was to describe the recent developments of this rapidly advancing interdisciplinary research field. We thank all authors for their contributions.

Technology: general issues --- fluorene --- nitrofluorene --- Knoevenagel reaction --- near infrared absorption --- push–pull chromophore --- poly(nitro)fluorene --- organic tandem solar cell --- 3D nano-ripple pattern --- ZnO sol-gel --- charge recombination layer --- low temperature solution process --- on-surface reaction --- stepwise growth --- sequential growth --- hierarchical growth --- macromolecular organic structures --- surface covalent organic framework --- nanoribbons --- macrocycles --- coordination polymers --- silicon phthalocyanines --- n-type organic semiconductors --- organic thin-film transistors --- push-pull dyes --- chromophore --- naphthalene --- solvatochromism --- DFT --- fullerene derivative --- P3HT --- polymer solar cell --- QSPR --- TD-DFT --- fluorene --- nitrofluorene --- Knoevenagel reaction --- near infrared absorption --- push–pull chromophore --- poly(nitro)fluorene --- organic tandem solar cell --- 3D nano-ripple pattern --- ZnO sol-gel --- charge recombination layer --- low temperature solution process --- on-surface reaction --- stepwise growth --- sequential growth --- hierarchical growth --- macromolecular organic structures --- surface covalent organic framework --- nanoribbons --- macrocycles --- coordination polymers --- silicon phthalocyanines --- n-type organic semiconductors --- organic thin-film transistors --- push-pull dyes --- chromophore --- naphthalene --- solvatochromism --- DFT --- fullerene derivative --- P3HT --- polymer solar cell --- QSPR --- TD-DFT

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Organic Electronics is a rapidly evolving multidisciplinary research field at the interface between Organic Chemistry and Physics. Organic Electronics is based on the use of the unique optical and electrical properties of π-conjugated materials that range from small molecules to polymers. The wide activity of researchers in Organic Electronics is testament to the fact that its potential is huge and its list of potential applications almost endless. Application of these electronic and optoelectronic devices range from Organic Field Effect Transistors (OFETs) to Organic Light Emitting Diodes (OLEDs) and Organic Solar Cells (OSCs), sensors, etc. We invited a series of colleagues to contribute to this Special Issue with respect to the aforementioned concepts and keywords. The goal for this Special Issue was to describe the recent developments of this rapidly advancing interdisciplinary research field. We thank all authors for their contributions.

fluorene --- nitrofluorene --- Knoevenagel reaction --- near infrared absorption --- push–pull chromophore --- poly(nitro)fluorene --- organic tandem solar cell --- 3D nano-ripple pattern --- ZnO sol-gel --- charge recombination layer --- low temperature solution process --- on-surface reaction --- stepwise growth --- sequential growth --- hierarchical growth --- macromolecular organic structures --- surface covalent organic framework --- nanoribbons --- macrocycles --- coordination polymers --- silicon phthalocyanines --- n-type organic semiconductors --- organic thin-film transistors --- push-pull dyes --- chromophore --- naphthalene --- solvatochromism --- DFT --- fullerene derivative --- P3HT --- polymer solar cell --- QSPR --- TD-DFT

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

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

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

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 --- 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