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Chemometrics and Intelligent Laboratory Systems, ISSN 0169-7439, 12/2016, Volume 159, pp. 108 - 126
Quantitative structure–activity relationship (QSAR) modeling is a widely used computational technique applied in various fields including rational drug design,... 
Validation set | Double cross-validation | QSPR | QSAR | Prediction errors
Journal Article
RSC Advances, ISSN 2046-2069, 2016, Volume 6, Issue 34, pp. 28171 - 28186
Journal Article
Current Drug Targets, ISSN 1389-4501, 04/2017, Volume 18, Issue 5, pp. 522 - 533
Alzheimer's disease (AD) is a neurodegenerative disorder that is described by multiple factors linked with the progression of the disease. The currently... 
Journal Article
Chemometrics and Intelligent Laboratory Systems, ISSN 0169-7439, 07/2015, Volume 145, pp. 22 - 29
Quantitative structure–activity/property/toxicity relationship (QSAR/QSPR/QSTR) modeling has been used in medicinal chemistry, material sciences, environmental... 
Outlier | Leverage | OECD | QSAR | Applicability domain | Standardization | REGRESSION | CHEMISTRY, ANALYTICAL | PERSPECTIVE | GUIDELINES | CLASSIFICATION | STATISTICS & PROBABILITY | COMPUTER SCIENCE, ARTIFICIAL INTELLIGENCE | INSTRUMENTS & INSTRUMENTATION | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | AUTOMATION & CONTROL SYSTEMS | TOOL
Journal Article
Current Drug Targets, ISSN 1389-4501, 04/2017, Volume 18, Issue 5, pp. 522 - 533
Journal Article
Journal of Chemometrics, ISSN 0886-9383, 04/2018, Volume 32, Issue 4, p. n/a
Quantitative structure‐activity/property/toxicity relationship (QSAR/QSPR/QSTR) models are effectively employed to fill data gaps by predicting a given... 
consensus | MAE | QSPR | QSAR | QSTR | external validation | predicted residual | error measures | Queries | Prediction models | Toxicity | Quality | Predictions | Mathematical models | Software development tools | Physicochemical properties
Journal Article
Chemometrics and Intelligent Laboratory Systems, ISSN 0169-7439, 03/2016, Volume 152, pp. 18 - 33
Validation is the most crucial concept for development and application of quantitative structure–activity relationship (QSAR) models. The validation process... 
Validation | MAE | Error measures | QSAR | Dispersion | CHEMISTRY, ANALYTICAL | PERSPECTIVE | METRICS | GUIDELINES | STATISTICS & PROBABILITY | EXTERNAL VALIDATION | RMSE | COMPUTER SCIENCE, ARTIFICIAL INTELLIGENCE | INSTRUMENTS & INSTRUMENTATION | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | QSPR MODELS | BEWARE | QUANTITATIVE STRUCTURE-ACTIVITY | R(M) | AUTOMATION & CONTROL SYSTEMS
Journal Article
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, ISSN 0169-7439, 12/2016, Volume 159, pp. 108 - 126
Journal Article
Chemometrics and Intelligent Laboratory Systems, ISSN 0169-7439, 03/2017, Volume 162, pp. 44 - 54
Journal Article
Expert Opinion on Drug Discovery, ISSN 1746-0441, 06/2014, Volume 9, Issue 6, pp. 697 - 723
Journal Article
Current drug targets, 2017, Volume 18, Issue 5, p. 522
Alzheimer's disease (AD) is a neurodegenerative disorder that is described by multiple factors linked with the progression of the disease. The currently... 
Computational Biology - methods | Computer Simulation | Humans | Alzheimer Disease - metabolism | Drug Design | Alzheimer Disease - drug therapy | Ligands | Polypharmacology
Journal Article
by Ambure, P and Roy, K
CURRENT DRUG TARGETS, ISSN 1389-4501, 2017, Volume 18, Issue 5, pp. 522 - 533
Journal Article
Combinatorial Chemistry and High Throughput Screening, ISSN 1386-2073, 2015, Volume 18, Issue 4, pp. 411 - 419
Journal Article
JOURNAL OF CHEMICAL INFORMATION AND MODELING, ISSN 1549-9596, 06/2019, Volume 59, Issue 6, pp. 2538 - 2544
Journal Article
03/2016, Volume 6, Issue 34, pp. 28171 - 28186
Beta (β)-site amyloid precursor protein cleaving enzyme 1 (BACE1) is one of the most important targets in Alzheimer's disease (AD), which is responsible for... 
Journal Article
Journal of Biomolecular Structure and Dynamics, ISSN 0739-1102, 03/2019, Volume 37, Issue 5, pp. 1282 - 1306
Alzheimer's disease (AD) is a multi-factorial disease, which can be simply outlined as an irreversible and progressive neurodegenerative disorder with an... 
natural compounds | HTVS, high-throughput virtual screening | InChI, International Chemical Identifier | CDK5, cyclin-dependant kinase 5 | LDA, linear discriminant analysis | MSA, molecular spectrum analysis | multi-target drug design | TP, true positive | Aβ, amyloid beta | SMILES, simplified molecular-input line-entry system | FN, false negative | GSK-3β, glycogen synthase kinase 3β | KNIME, Konstanz Information Miner | data curation | FP, false positive | MMPs, matched molecular pairs | LBDD, ligand-based drug design | PP, posterior probability | SBDD, structure-based drug design | TN, true negative | BACE1, beta-APP-cleaving enzyme 1 | AUROC, area under the ROC curve | QSAR, quantitative structure-activity relationship | MMGBSA, molecular mechanics/generalized born surface area | ROS, reactive oxygen species | big data | linear discriminant analysis | Alzheimer's disease | RMSD, root-mean-square deviation | ADME, absorption, distribution, metabolism, and elimination | molecular dynamics | FDA, food and drug administration | NMDA, N-methyl-D-aspartate | 3D, three-dimensional | AChE, acetylcholinesterase | ACh, acetylcholine | molecular docking | AD, Alzheimer's disease | MMPBSA, molecular mechanics/Poisson-Boltzmann surface area | PDB, protein data bank | ROC, receiver operating curve | MTDLs, multi-target-directed ligands | SDF, structure data format | MAO-B, monoamine oxidase B | APP, amyloid precursor protein | GSK-3 INHIBITORS | BIOCHEMISTRY & MOLECULAR BIOLOGY | VIVO REDUCTION | BACE1 INHIBITORS | DISCOVERY | OXIDASE-B INHIBITION | POTENT | BIOPHYSICS | HYPOTHESIS | BIOLOGICAL EVALUATION | DYNAMICS | STRUCTURE-BASED DESIGN
Journal Article
RSC Advances, ISSN 2046-2069, 2014, Volume 4, Issue 13, pp. 6702 - 6709
A congeneric series of 224 cyclin-dependant kinase 5/p25 (CDK5/p25) inhibitors was exploited to understand the structural requirements for improving activity... 
P25 | P35 | INHIBITORS | CHEMISTRY, MULTIDISCIPLINARY | BRAIN | KINASE
Journal Article
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