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 20 of 25 for “"chemoinformatics"”.
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Diversity oriented, computer guided catalyst design: Application of chemoinformatics to catalysis
… of this thesis (Chapter 4) focuses on the use of chemoinformatics to develop design criteria for active phase-transfer catalysts. The most common parameter used to predict PTC rates, the ammonium ion accessibility, q, is defined in such a way that limits its use to straight-chain …
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Synthesis of universal training sets and applications of chemoinformatics toward enantioselective reaction optimization
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2024-08-01
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Prediction of higher selectivity catalysts by a computer driven workflow and machine learning and computational investigation of boronate esters in the Suzuki-Miyaura cross coupling
… this work provides a comprehensive overview of chemoinformatics in enantioselective catalysis. Chapter two is comprised of completely unpublished work detailing the synthesis of a diverse set of bisoxazoline ligands in the planned optimization of an enantioselective aziridination reaction. …
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Knowledge Management Enviroments for High Throughput Biology
… There exist thousands of bioinformatics and chemoinformatics databases, that are stored in many different forms with different access methods, this is a reflection of the range of data structures that make up complex biological and chemical data. Starting from a theoretical ba- sis, FCA …
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G-hash: Towards Fast Kernel-based Similarity Search in Large Graph Databases
… in a wide range of domains including chemoinformatics, bioinformatics, sensor network management, social network management, and XML documents, among others. Our objective in this thesis is to enable fast similarity search in large graph databases with graph kernel functions. In …
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Advances in high-throughput screening: better compounds, novel targets, enhanced sensors
… will be explored. Chapter 2 will explore chemoinformatics methods for quantifying structural complexity and diversity in large screening libraries. Chapter 3 will describe an optical biosensor-based assay for inhibitors of the RNA-protein binding interaction responsible for type 1 myotonic …
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A Comparative Study of Data Transformations for Efficient XML and JSON Data Compression. An In-Depth Analysis of Data Transformation Techniques, including Tag and Capital Conversions, Character and Word N-Gram Transformations, and Domain-Specific Data Transforms using SMILES Data as a Case Study
… store and process SMILES data used in Chemoinformatics. General-purpose transforms and compressors can be used to compress this type of data to a certain extent, however, these techniques are not specific to SMILES data. The primary contribution of this research is to provide developers …
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Probabilistic methods for drug discovery
… for the heterogeneous datasets found in chemoinformatics problems. Moreover, in this approach the domain experts are more involved in the model development process which is suitable for an intuition and domain knowledge driven task such as drug discovery. We also derive a generative …
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Concept graphs: Applications to biomedical text categorization and concept extraction
… and the analysis of molecular structures in chemoinformatics.
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Comparison and performance enhancement of modern pattern classifiers
… in which the input data is binary. In the chemoinformatics and bioinformatics literature, the Tanimoto kernel has been empirically shown to have good performance. The work we present, using carefully set up synthetic data of varying dimensions and dataset sizes, casts doubt on such claims. …
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Development of improved methodologies for the discovery of novel bioactive compounds and their application to problems of biomedical relevance.
Chemoinformatics is a discipline that has positioned itself both in the world of aca- demic research and in the industrial field as a fundamental tool given its high effi- ciency/cost ratio. However, it also has certain limitations that have been addressed in the development of this industrial …
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Harnessing cheminformatics for catalyst design I. Investigation into a general, asymmetric synthesis of cinchona alkaloid analogs towards asymmetric phase transfer II. Development of an enantioselective brønsted acid catalyzed four-component Ugi reaction
A new paradigm for catalyst design through chemoinformatics utilizing quantitative structure activity relationship was investigated. Under this platform, two ‘core’ catalyst scaffolds were chosen. First, Cinchona alkaloids were studied against an asymmetric phase transfer catalyzed cyclopropanation …
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Interpretation, Identification and Reuse of Models. Theory and algorithms with applications in predictive toxicology.
… methodology is applied to three endpoints in chemoinformatics and predictive toxicology. After having identified a model for the new data, we would like to know how the model obtained its prediction and how trustworthy it is. An interpretation of model predictions is straightforward for linear …
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Interpretation, Identification and Reuse of Models. Theory and algorithms with applications in predictive toxicology.
… methodology is applied to three endpoints in chemoinformatics and predictive toxicology. After having identified a model for the new data, we would like to know how the model obtained its prediction and how trustworthy it is. An interpretation of model predictions is straightforward for linear …
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Quantifying the diversity of bioactive small molecule sets
The concept of molecular diversity is used in a range of different contexts in cheminformatics, including choosing compound sets for screening, measuring the success of generative AI models, and analysing and comparing new or existing compound sets. Despite its frequent use in multiple different …
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Using biological and chemical information to improve understanding of drug mechanism of action on the systems-level
The understanding of a therapeutic compound’s mechanism of action (MoA) can provide great benefits to the drug discovery process. Biological and chemical information e.g., transcriptomics data is increasingly becoming easier to measure by high throughput methods, and large amounts of this type of …
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Synthesis and troubleshooting of chiral 1,2-amino alcohols leading to highly substituted bisoxazoline ligands
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2022-11-15 without embargo terms
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Cheminformatics for genome-scale metabolic reconstructions
Genome-scale metabolic reconstructions are an important resource in the study of metabolism. They provide both a system and component level view of the biochemical transformations of metabolites. As more reconstructions have been created it remains a challenge to integrate and reason about their …
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Molecular Similarity and Xenobiotic Metabolism
MetaPrint2D, a new software tool implementing a data-mining approach for predicting sites of xenobiotic metabolism has been developed. The algorithm is based on a statistical analysis of the occurrences of atom centred circular fingerprints in both substrates and metabolites. This approach has …
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Towards algorithmic use of chemical data
The growth of chemical knowledge available via online databases opens opportunities for new types of chemical research. In particular, by converting the data into a network, graph theoretical approaches can be used to study chemical reactions. In this thesis several research questions from the …
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