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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
Methods in molecular biology (Clifton, N.J.), ISSN 1064-3745, 2013, Volume 993, pp. 1 - 12
Virtual screening has become a standard tool in drug discovery to identify novel lead compounds that target a biomolecule of interest. I present several... 
Similarity | Protein flexibility | Machine learning | Shape matching | Virtual screening | Drug design | Ligand-based methods | Structure-based methods | Docking and scoring | Drug Evaluation, Preclinical - methods | User-Computer Interface | Ligands | Proteins - metabolism | Proteins - chemistry | Drug Design
Journal Article
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
Journal Article
Trends in Pharmacological Sciences, ISSN 0165-6147, 10/2019, Volume 40, Issue 10, pp. 790 - 800
Journal Article
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
Journal Article