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Molecular Informatics, ISSN 1868-1743, 07/2010, Volume 29, Issue 6‐7, pp. 476 - 488
After nearly five decades “in the making”, QSAR modeling has established itself as one of the major computational molecular modeling methodologies. As any... 
Virtual screening | QSAR modeling | Drug discovery | Model validation | CHEMISTRY, MEDICINAL | TETRAHYMENA-PYRIFORMIS | K-NEAREST-NEIGHBOR | STRUCTURE-TOXICITY RELATIONSHIPS | VARIABLE SELECTION | COMBINATORIAL QSAR | PREDICTION | APPLICABILITY DOMAINS | QSPR MODELS | DATABASE | QUANTITATIVE STRUCTURE-ACTIVITY | MATHEMATICAL & COMPUTATIONAL BIOLOGY
Journal Article
Journal of Molecular Graphics and Modelling, ISSN 1093-3263, 2002, Volume 20, Issue 4, pp. 269 - 276
Validation is a crucial aspect of any quantitative structure-activity relationship (QSAR) modeling. This paper examines one of the most popular validation... 
QSAR modeling | Training and test sets | LOO cross-validation | kNN QSAR | Ecdysteroids - analysis | Transcortin - analysis | Data Interpretation, Statistical | Models, Molecular | Ligands | Receptors, Histamine H1 | Steroids - analysis | Mathematical Computing | Quantitative Structure-Activity Relationship | Databases, Factual
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2015, Volume 55, Issue 7, pp. 1316 - 1322
The statistical metrics used to characterize the external predictivity of a model, i.e., how well it predicts the properties of an independent test set, have... 
ORIGIN USEFUL | REGRESSION | CHEMISTRY, MEDICINAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | COMPUTER SCIENCE, INFORMATION SYSTEMS | EXTERNAL VALIDATION | R(M) METRICS | CHEMISTRY, MULTIDISCIPLINARY | DESCRIPTOR SELECTION
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 07/2018, Volume 58, Issue 7, p. 1313
Information science methodologies are key to bridging the gap between data creation, capture, and storage on one hand and the derivation and utilization of... 
Solar cells | Organic chemistry | Materials information | Media richness | Photovoltaic cells | Research methodology | Cosmetics | Nanomaterials | Knowledge | Bioinformatics
Journal Article
Journal of Pharmaceutical Sciences, ISSN 0022-3549, 09/2013, Volume 102, Issue 9, pp. 3037 - 3057
Journal Article
Toxicology Letters, ISSN 0378-4274, 08/2013, Volume 221, pp. S52 - S53
Journal Article
Journal Article
Nature Communications, ISSN 2041-1723, 06/2017, Volume 8, Issue 1, p. 15679
Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the... 
AUGMENTED-WAVE METHOD | DESIGN | APPROXIMATION | DATABASE | SEMICONDUCTORS | MULTIDISCIPLINARY SCIENCES | AB-INITIO | ELECTRONEGATIVITY | COMPOUND | NETWORKS | BAND-GAP
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Journal Article