Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 9 of 9 for “"PubChem"”.
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Virtual Screening of Multi-Target Agents by Combinatorial Machine Learning Methods
… VS methods in varies testing sets (e.g. MDDR and PubChem databases). They showed comparable dual-inhibitor yields, moderate to good target selectivity in misidentifying individual-target inhibitors of the same target pair and inhibitors of the other target pairs as dual-inhibitors, low …
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Identification of potential antibiofilm hit compounds from two African natural product database against multi-drug resistant staphylococcus aureus: an in silico study
… antibiofilm compounds was created from ChEMBL, PubChem, and other related databases while a query dataset of natural products was compiled for this study. The ligand similarity (LS) searches were unable to unequivocally identify distinct differences in the molecular structures and functional …
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EVIDENCE EVALUATION IN BIOMEDICAL KNOWLEDGE GRAPHS FOR PHARMACEUTICAL DISCOVERY
… Badapple employs empirical bioassay data from PubChem and the NIH Molecular Libraries Program to recognize patterns of promiscuity (non-selectivity), associated with molecular scaffolds. KGAP combines data from two NIH programs, LINCS (Library of integrated network-based cell signatures), i.e. …
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Model comparison and assessment by cross validation
… on a large cheminformatics data set from PubChem. Cross validated mean squared error (CVMSE) is widely used to estimate the prediction mean squared error (MSE) of statistical methods. For linear models, we show how CVMSE depends on the number of folds, v, used in cross validation, the …
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Using Cell Painting and Chemical Data for Small-molecule Bioactivity and Toxicity Prediction
… a wide range of biological assays from ChEMBL, PubChem and the Broad Institute. Cell Painting assays, however, faced a significant hurdle in the industry: complex image-based features needed to be more interpretable. To bridge the gap between high-dimensional morphological features and …
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Novel Polycyclic Benzannulated Indole Scaffolds via Indole Aryne Cycloaddition, Pd (0)-Catalyzed Cross-coupling and ROM/RCM methodologies: Their Applications to Library Development and Drug Discovery
… in the National Institutes of Health PubChem and Molecular Library of Small Molecule Repository (MLSMR) databases. These molecular frameworks would be predicted to occupy unoccupied or sparsely occupied regions of the chemical property space, which increase their chances of finding …
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Random forests and their application to heteroscedastic drug design data
… for individual molecules. Using 40 datasets from PubChem (public) and BASF (private), we demonstrated that including a quality metric can significantly improve predictive performance without additional experiments. When using fit-quality metrics at least one of the machine learning methods tested …
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An informatics approach to prioritizing risk assessment for chemicals and chemical combinations based on near-field exposure from consumer products
… name for different chemicals) are rampant. The PubChem Compound database, and to a lesser extent the Universal Medical Language System, are used to map chemicals to unique identifiers. Third, lists of toxicologically interesting chemicals have to be compiled. Fortunately, several authoritative …
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Improved In Silico Methods for Target Deconvolution in Phenotypic Screens
Target-based screening projects for bioactive (orphan) compounds have been shown in many cases to be insufficiently predictive for in vivo efficacy, leading to attrition in clinical trials. Phenotypic screening has hence undergone a renaissance in both academia and in the pharmaceutical industry, …