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Molecules, ISSN 1420-3049, 05/2012, Volume 17, Issue 5, pp. 4791 - 4810
One of the OECD principles for model validation requires defining the Applicability Domain (AD) for the QSAR models. This is important since the reliable... 
Applicability Domain | QSAR | Model validation | Interpolation space | model validation | interpolation space | TRAINING SET | VALIDATION | CHEMISTRY, ORGANIC | Algorithms | Models, Statistical | Models, Chemical | Quantitative Structure-Activity Relationship
Journal Article
Methods in Molecular Biology, ISSN 1064-3745, 2016, Volume 1425, pp. 361 - 381
The US EPA's ToxCast program is screening thousands of chemicals of environmental interest in hundreds of in vitro high-throughput screening (HTS) assays. One... 
GPCR | ToxCast | QSAR | Toxicity | Machine learning | Animals | Cell-Free System | Computer Simulation | Humans | Least-Squares Analysis | Models, Molecular | Toxicity Tests - methods | Software | Support Vector Machine | In Vitro Techniques | Quantitative Structure-Activity Relationship | Receptors, G-Protein-Coupled - chemistry
Journal Article
Journal of Radioanalytical and Nuclear Chemistry, ISSN 0236-5731, 8/2018, Volume 317, Issue 2, pp. 1095 - 1106
Journal Article
Environmental Health Perspectives, ISSN 0091-6765, 07/2016, Volume 124, Issue 7, pp. 1023 - 1033
Journal Article
International Journal of Engineering Research in Africa, ISSN 1663-3571, 09/2018, Volume 38, pp. 1 - 8
In the present work, (Cu-Sn, Cu-Co) based alloys with different compositions have been obtained by using powder metallurgy (PM). These alloys were created with... 
Cu-Co alloy | Hardness | Powder metallurgy | Sintering | Cu-Sn alloy | Alloy powders | Densification | Cold pressing | Compacts | Copper base alloys | Cobalt | Binary alloys | Production methods | Tin | Copper | Sintering (powder metallurgy) | Solid phases
Journal Article
Journal of Cheminformatics, ISSN 1758-2946, 12/2017, Volume 9, Issue 1, pp. 1 - 27
Journal Article
Chemical Research in Toxicology, ISSN 0893-228X, 08/2016, Volume 29, Issue 8, pp. 1225 - 1251
The U.S. Environmental Protection Agency's (EPA) ToxCast program is testing a large library of Agency-relevant chemicals using in vitro high-throughput... 
CHEMISTRY, MEDICINAL | PROTECTION | DRUG DISCOVERY | KNOWLEDGE | ENVIRONMENTAL CHEMICALS | RECEPTOR | TOXICITY | CHEMISTRY, MULTIDISCIPLINARY | CARCINOGENICITY | IN-VITRO ASSAYS | TOXICOLOGY | CHEMISTRY DATABASES | RESOURCE | Toxicology | Index Medicus
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 11/2017, Volume 57, Issue 11, p. 2874
We present a practical and easy-to-run in silico workflow exploiting a structure-based strategy making use of docking simulations to derive highly predictive... 
Computer simulation | Workflow | Environment protection | Chemicals | Molecular docking | Consortia | Toxicology | Accuracy | Simulation | Confidence | Classification | Predictions | Collection | Validation studies | Crystal structure
Journal Article
Journal Article
Toxicological Sciences, ISSN 1096-6080, 02/2019, Volume 167, Issue 2, pp. 484 - 495
Abstract The implementation of nonanimal approaches is of particular importance to regulatory agencies for the prediction of potential hazards associated with... 
DOMAIN | SOURCE JAVA LIBRARY | DEVELOPMENT KIT CDK | predictive toxicology | multifingerprint | KNOWLEDGE | VALIDATION | DEREK | MODEL | k-nearest neighbors | acute toxicity | CHEMISTRY | TOXICOLOGY | IN-SILICO PREDICTION | alternative nontesting methods
Journal Article