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 5 of 5 for “"RDKit"”.
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Database and Application Programming Interface Development for Rotational Spectroscopy
… database with a Python API built on Django with RDKit integration. The product passed all unit tests and was successfully seeded with data. With the flexibility provided by the Django framework as well as detailed documentation of the software, SAAGAdb and its API can be easily improved and …
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Accurate Uncertainty Quantification and Explainable Artificial Intelligence in Machine Learning Models for Toxicological Risk Assessment
… for predictions are generated by two methods – RDKit SimilarityMaps based on molecular graph perturbation and SHAP applied to the Bayesian neural network. These explanations can reproduce existing literature structural alerts for covalent DNA binding developed by Enoch et al. (2010) and often …
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Towards Knowledge Representation of the Biowaste-to-Chemicals Domain Using Knowledge Graphs
… a transparent 14-step workflow using Python and RDKit was developed based on data mining Reaxys® data, identifying analogue reactions featuring interactions between functional group fragments, extracting templates, and applying these templates to relevant reactants. When applied to paracetamol, …
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Automated small molecule synthesis for accelerated discovery of photo- and electroactive organic materials
… via k-means clustering with DFT and RDKit descriptors for steric, electronic, and hydrophobic diversity—provided a large chemical library for synthesis using modular anhydrous Suzuki-Miyaura coupling and Menshutkin quaternization. TDDFT simulations were used to predict dication and …
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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, …