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2019, ISBN 3038976148
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 | protofiber interactions | 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 | ligand | PPI inhibition | deep learning | proteins | quantitative structure-property prediction (QSPR) | protein protein interactions | boron cluster | target-focused pharmacophore modeling | 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
eBook
10/2010
Drug discovery has evolved through various stages into more rational and evidence-based drug designing. Compared to conventional methods which were time... 
structure-based drug design | Designed drugs | discovery | drug
Web Resource
Methods in Molecular Biology, ISSN 1064-3745, 2018, Volume 1762, pp. 1 - 19
The term drug design describes the search of novel compounds with biological activity, on a systematic basis. In its most common form, it involves modification... 
QSAR | Ligand-based approaches | Anti-target | Computer-aided drug design | Virtual screening | Molecular optimization | ADMET | Pharmacophore | Target-based approaches | Structure-based approaches | Computer Simulation | Drug Design | Models, Molecular | Biological Availability | Ligands | Computer-Aided Design | Quantitative Structure-Activity Relationship | Index Medicus
Journal Article
Methods in Molecular Biology, ISSN 1064-3745, 2018, Volume 1824, pp. 89 - 112
Modern drug discovery and design approaches rely heavily on high-throughput methods and state-of-the-art infrastructures with robotic facilities and... 
Structure-based drug design | Bioinformatics | Structural biology | X-ray protein crystallography | Crystallography, X-Ray - methods | Computational Biology - methods | Proteins - chemistry | Humans | Drug Design | Index Medicus
Journal Article
Journal Article
Current Topics in Medicinal Chemistry, ISSN 1568-0266, 2009, Volume 9, Issue 9, pp. 771 - 790
Journal Article
Frontiers in Pharmacology, ISSN 1663-9812, 05/2017, Volume 8, Issue MAY, pp. 298 - 298
Journal Article
Expert Opinion on Drug Discovery, ISSN 1746-0441, 08/2019, Volume 14, Issue 8, pp. 791 - 803
Journal Article
Bioorganic & Medicinal Chemistry Letters, ISSN 0960-894X, 12/2017, Volume 27, Issue 23, pp. 5167 - 5171
Journal Article
Journal Article
Bioorganic & Medicinal Chemistry, ISSN 0968-0896, 07/2019, Volume 27, Issue 13, pp. 2832 - 2844
A series of carborane-containing NAMPT inhibitors were designed and synthesized based on the structure of compounds and the NAMPT inhibitory activity was... 
Carborane | Inhibitor | Structure-based drug design | Docking simulation | Nicotinamide phosphoribosyltransferase | CHEMISTRY, MEDICINAL | CLUSTERS | DOCKING | BIOCHEMISTRY & MOLECULAR BIOLOGY | CHEMISTRY, ORGANIC | AUTODOCK | DISCOVERY | Niacinamide | Research institutes | Structure | Hydrogen | Crystals
Journal Article
Bioorganic & Medicinal Chemistry, ISSN 0968-0896, 07/2018, Volume 26, Issue 12, pp. 3639 - 3653
A series of 1,3,6-trisubstituted 1,4-diazepan-7-ones were prepared as kallikrein 7 (KLK7, stratum corneum chymotryptic enzyme) inhibitors. Previously reported... 
Serine protease | Structure-based drug design | 1,4-Diazepan-7-one | KLK7 inhibitor | Species differences | CHEMISTRY, MEDICINAL | SERINE PROTEASES | BIOCHEMISTRY & MOLECULAR BIOLOGY | STRATUM-CORNEUM | LEKTI | CHEMISTRY, ORGANIC | KLK7 | FAMILY | ATOPIC-DERMATITIS | EPIDERMAL BARRIER DYSFUNCTION | DESQUAMATION | SKIN | EXPRESSION | Enzymes | Analysis | Crystals | Kallikrein | Thrombin | Enantiomers | Structure | Index Medicus
Journal Article
Current Topics in Medicinal Chemistry, ISSN 1568-0266, 01/2016, Volume 16, Issue 9, pp. 901 - 916
Compared with the increasing and widespread bacterial resistance to clinical medicines and the urgent need for cures of intractable diseases, there is a... 
Anticancer drugs | Inhibitors of GPCRs | Virtual screening | Structure-based drug design | Antibacterial drugs | De novo design | de novo design | CHEMISTRY, MEDICINAL | NATURAL-PRODUCTS | TYROSINE KINASES | TRANSITION-STATE | DE-NOVO DESIGN | HOMOLOGY MODELS | HIV-1 PROTEASE | MOLECULAR-DYNAMICS SIMULATIONS | ABSOLUTE QUALITY | LIGAND DESIGN | RATIONAL DESIGN
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 01/2016, Volume 56, Issue 1, pp. 54 - 72
Journal Article