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BIOMOLECULES, ISSN 2218-273X, 06/2019, Volume 9, Issue 6, p. 216
Machine learning (ML) has become a crucial component of early drug discovery. This researcharea has been fueled by two main factors [...]. 
BIOCHEMISTRY & MOLECULAR BIOLOGY | n/a
Journal Article
Energies, ISSN 1996-1073, 01/2019, Volume 12, Issue 1, p. 22
Variable refrigerant flow (VRF) systems are one possible tool to meet the objective that all new buildings must be nearly zero-energy buildings by 31 December... 
EnergyPlus | Office building | VRF | NZEB | Open BIM | ENERGY & FUELS | office building
Journal Article
Bioinformatics (Oxford, England), ISSN 1367-4803, 03/2019
Studies have shown that the accuracy of Random Forest (RF)-based Scoring Functions (SFs), such as RF-Score-v3, increases with more training samples, whereas... 
Journal Article
Journal Article
Scientific Reports, ISSN 2045-2322, 2017, Volume 7, Issue 1, pp. 46710 - 46710
Classical scoring functions have reached a plateau in their performance in virtual screening and binding affinity prediction. Recently, machine-learning... 
LIGAND COMPLEXES | DOCKING | MULTIDISCIPLINARY SCIENCES | DRUG DISCOVERY | VALIDATION | BINDING-AFFINITY PREDICTION | OPTIMIZATION | INHIBITORS | RANDOM FOREST | ACCURACY | Learning | Learning algorithms | Affinity | Life Sciences | Quantitative Methods
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2017, Volume 7, Issue 1, pp. 3820 - 11
Many computational methods to predict the macromolecular targets of small organic molecules have been presented to date. Despite progress, target prediction... 
ULTRAFAST SHAPE-RECOGNITION | DATABASE | NCI60 | MULTIDISCIPLINARY SCIENCES | SENSITIVITY | UPDATE | CELL-LINES | IDENTIFICATION | CYTOTOXICITY | WEB SERVER | DISCOVERY | Models, Chemical | Drug Delivery Systems - methods | Pharmaceutical Preparations - chemistry | Drugs | Ligands | Drug dependence | Macromolecules | Biological activity | Computer applications | Index Medicus | Life Sciences
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 11/2015, Volume 5, Issue 6, pp. 405 - 424
Journal Article
Aging Cell, ISSN 1474-9718, 10/2017, Volume 16, Issue 5, pp. 1006 - 1015
Many increasingly prevalent diseases share a common risk factor: age. However, little is known about pharmaceutical interventions against aging, despite many... 
C. elegans | drug repurposing | aging | computational predictions | Drosophila | lifespan | LIFE-SPAN | RESOURCES | C. elegans | CELL BIOLOGY | GERIATRICS & GERONTOLOGY | PROTEIN-LIGAND COMPLEXES | CAENORHABDITIS-ELEGANS | INHIBITION | DATABASE | GENETICS | SEQUENCE | CHEMISTRY | ONTOLOGY | Small Molecule Libraries - pharmacology | Drugs, Investigational - pharmacology | Mitogen-Activated Protein Kinase 14 - antagonists & inhibitors | Humans | Aging - drug effects | Structure-Activity Relationship | Drosophila melanogaster - genetics | Databases, Pharmaceutical | Drosophila melanogaster - metabolism | Drugs, Investigational - chemistry | Aging - genetics | Mitogen-Activated Protein Kinase 14 - metabolism | Healthy Aging - drug effects | Mitogen-Activated Protein Kinase 14 - chemistry | Gene Expression | Healthy Aging - genetics | Caenorhabditis elegans - metabolism | Caenorhabditis elegans - growth & development | Caenorhabditis elegans - genetics | Rats | Mitogen-Activated Protein Kinase 14 - genetics | Drosophila melanogaster - drug effects | Small Molecule Libraries - chemistry | Animals | Caenorhabditis elegans - drug effects | High-Throughput Screening Assays | Healthy Aging - metabolism | Drug Repositioning - methods | Drosophila melanogaster - growth & development | Mice | Molecular Docking Simulation | Aging - metabolism | Drugs | Rankings | Analysis | Protein binding | Isoflavones | Conserved sequence | Orthology | Insects | Life span | Aging | Nematodes | Amino acid sequence | Bioavailability | Index Medicus | Life Sciences | Biochemistry, Molecular Biology | Original
Journal Article
BMC bioinformatics, ISSN 1471-2105, 08/2014, Volume 15, Issue 1, pp. 291 - 12
Background: State-of-the-art protein-ligand docking methods are generally limited by the traditionally low accuracy of their scoring functions, which are used... 
Binding affinity | Drug discovery | Molecular docking | Machine learning | PROTEIN-LIGAND-BINDING | OUT CROSS-VALIDATION | COMPLEXES | BIOCHEMICAL RESEARCH METHODS | DISCOVERY |