TY - BOOK ID - 135351955 TI - Molecular Modeling in Drug Design AU - Wade, Rebecca AU - Salo-Ahen, Outi PY - 2019 PB - MDPI - Multidisciplinary Digital Publishing Institute DB - UniCat KW - metadynamics KW - natural compounds KW - virtual screening KW - probe energies KW - molecular dynamics simulation KW - human ecto-5?-nucleotidase KW - neural networks KW - quantitative structure-activity relationship (QSAR) KW - artificial intelligence KW - allosterism KW - in silico screening KW - drug discovery KW - amyloid fibrils KW - mechanical stability KW - adenosine receptors KW - adenosine receptor KW - ligand binding KW - promiscuous mechanism KW - AutoGrid KW - dynamic light scattering KW - resultant dipole moment KW - density-based clustering KW - Alzheimer’s disease KW - drug design KW - biophenols KW - enzymatic assays KW - all-atom molecular dynamics simulation KW - fragment screening KW - adenosine KW - docking KW - molecular docking KW - cosolvent molecular dynamics KW - turbidimetry KW - squalene synthase (SQS) KW - molecular recognition KW - protein-peptide interactions KW - extracellular loops KW - FimH KW - binding affinity KW - rational drug design KW - de novo design KW - hyperlipidemia KW - AR ligands KW - aggregation KW - property prediction KW - PPI inhibition KW - deep learning KW - proteins KW - quantitative structure-property prediction (QSPR) KW - protein protein interactions KW - boron cluster KW - target-focused pharmacophore modeling KW - ligand–protofiber interactions KW - structure-based drug design KW - scoring function KW - grid maps KW - solvent effect KW - adhesion KW - molecular dynamics KW - Traditional Chinese Medicine KW - steered molecular dynamics KW - interaction energy KW - EphA2-ephrin A1 KW - molecular modeling KW - method development UR - https://www.unicat.be/uniCat?func=search&query=sysid:135351955 AB - This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules ER -