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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
Current Topics in Medicinal Chemistry, ISSN 1568-0266, 2013, Volume 13, Issue 9, pp. 1002 - 1014
The pharmacophore modeling in modern drug research has been applied for both bioactivity profiling and early stage of risk assessment of potential side effects... 
Human ether-a-go-go related gene | P-glycoprotein | Pharmacophore modeling | hERG | ABCB1 | P-gp | Cytochrome P450 | Pregnane X-receptor | Antitargets | CHEMISTRY, MEDICINAL | CHINESE HERBAL MEDICINE | QT INTERVAL PROLONGATION | PREGNANE-X-RECEPTOR | HUMAN CYTOCHROME-P450 3A4 | TORSADE-DE-POINTES | VECTOR MACHINE PHE/SVM | HERG POTASSIUM CHANNEL | MULTIDRUG-RESISTANCE | K+ CHANNEL
Journal Article
Protein Science, ISSN 0961-8368, 01/2020, Volume 29, Issue 1, pp. 76 - 86
Recent years have seen progress in druggability simulations, that is, molecular dynamics simulations of target proteins in solutions containing drug‐like probe... 
pharmacophore modeling | target‐based drug discovery | druggability | virtual screening | molecular dynamics | Index Medicus | Tools for Protein Science
Journal Article
Molecules, ISSN 1420-3049, 11/2018, Volume 23, Issue 12, p. 3094
Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based... 
Pharmacophore modeling | Ligand-based modeling | 3D pharmacophore hash | 3D pharmacophore signatures | ALIGNMENT | ligand-based modeling | BIOCHEMISTRY & MOLECULAR BIOLOGY | pharmacophore modeling | INHIBITORS | IDENTIFICATION | EFFICIENT | CHEMISTRY, MULTIDISCIPLINARY | DISCOVERY
Journal Article
European Journal of Pharmaceutical Sciences, ISSN 0928-0987, 07/2019, Volume 135, pp. 103 - 112
Tuberculosis, caused by has been one of the primal afflictions to human, and owing to the current scenario of drug resistance, newer drugs, and alternate... 
Mtb-FtsZ inhibitors | GTPase inhibition | FtsZ gene expression | Virtual screening | Cell division | Drug discovery | Pharmacophore | Anti-mycobacterial | Analysis | Protein hydrolysates | Genes | Drug resistance | Gene expression | Antibacterial agents
Journal Article
DRUG DISCOVERY TODAY, ISSN 1359-6446, 01/2005, Volume 10, Issue 2, pp. 149 - 155
hERG-mediated sudden death as a side effect of non-antiarrhythmic drugs has been receiving increased regulatory attention. Perhaps owing to the unique shape of... 
LIBRARIES | BLOCKERS | INTERVAL PROLONGATION | DRUG-BINDING | INHIBITION | AFFINITY | PHARMACOLOGY & PHARMACY | LONG-QT-SYNDROME | PHARMACOPHORE | K+ CHANNEL | GENE POTASSIUM CHANNEL
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