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.
Results
Showing 1 to 20 of 91 for “"Chemical space"”.
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OPENING NEW CHEMICAL SPACE IN DRUG DISCOVERY
… molecules is the most common way to identify new chemical modulators of protein function and constitutes one of the bases of medicinal chemistry. While a general consensus has emerged that library size is not decisive, the concept of library diversity, in terms of molecular structure and, more …
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Efficient Methods for Exploring Chemical Space in Computational Drug Discovery
… methods will be developed to efficiently explore chemical space in the search for compounds with desirable properties. To improve the efficiency of exploration two methods will be used: reducing the cost of evaluating a point in chemical space, or reducing the number of points which require …
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The design and feasibility of a 10 mN chemical space propulsion thruster
… discusses the design of a ten milli Newton chemical propulsion system for providing approximately 200 m/s delta velocity to a five kg satellite. The nozzle is the focus of the experimental work, which involves building and testing ten 20x upscale 2D nozzles. The ten nozzles involve three …
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Identification of acyl transferases responsible for the diverse hydroxycinnamoyl chemical space in bidens pilosa
For decades, plants have been the backbone of complicated traditional herbal medicine system. Plants have been used by people and animals as a source of nutrients as well as medicine. Production of secondary metabolites by these plants is a characteristic that makes them attractive to both animals …
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Investigating the chemical space and metabolic bioactivation of natural products and cross-reactivity of chemical inhibitors in CYP450 phenotyping
… of years. Owing to the great diversity in chemical scaffolds they encompass, these compounds provide an almost limitless starting point for the discovery and development of novel semi-synthetic or wholly synthetic drugs. In Africa, and many other parts of the world, natural products in the …
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Autonomous First-Principles Design of Transition Metal Complexes
… potential for advancing sustainability and chemical synthesis. While high-throughput virtual screening (HTVS) workflows and density functional theory (DFT) have emerged as powerful tools for discovering new TMCs, exhaustive design space exploration remains a formidable challenge due to the …
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Application of foundation models for molecular representation in cancer drug discovery and precision oncology
… screening technologies, the size of chemical space presents a significant challenge: it is not feasible to experimentally screen all potential drug-like molecules. Most commercially available chemical libraries consist of molecules that are synthesized on demand from pre-existing …
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Graph Representation Learning for Drug Discovery
… that enable us to effectively navigate known chemical space. The main challenge is to learn a predictor based on a small, biased assay and generalize to a much broader chemical space. We address this challenge by a new domain generalization method called counterfactual consistency …
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Towards the automation of small molecule synthesis: The development of an impact-prioritized list couplings and blocks for building block assembly of most linear natural products
… access to greater than 75% of the chemical space occupied by these 100k linear natural products. We also identified an impact prioritized list of the heavy hitting coupling reactions needed to access this chemical space and completed an in-depth analysis of the top 20 reactions. …
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Synthesis of Partially Saturated Bicyclic Heteroaromatics: sp3-Enriched Scaffolds for Drug Discovery
… targets into novel areas of biological space. However, drug discovery campaigns against these challenging targets have been afflicted with low hit rates during screening campaigns and high levels of candidate attrition during clinical trials. Subsequent studies have looked to explore the …
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Circular chemistry through network science and optimisation on big data
… the transition towards sustainable practices. In chemical engineering, the choice of feedstock, i.e. fossil or renewable, greatly influences the sustainability of chemical processing routes. At present, 90% of feedstocks in the chemical industry are non-renewable, thus, large-scale supply chain …
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Development of algorithmically prioritized methods for generalized natural product synthesis
… key methodologies. Additionally, the stereochemical make up around each coupling can be used to help guide the creation of a substrate table. Herein we report the use of an algorithm to systematically fragment all linear natural product, conduct an optimization to choose the smallest set of …
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Computational design of functional cyclic peptides using deep learning
… Given their ease of synthesis, expansive chemical space, and the promising pharmacokinetic properties of existing cyclic peptide drugs, cyclic peptides have been proposed as a mid-point between biologics and small molecules. Computational design of structured cyclic peptides has been …
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Development, evaluation, and In-vitro assessment of artificial intelligence antidiabetic predictive models from α-glucosidase inhibitors
… discovery. The QSAR approach can analyze vast chemical datasets and potentially uncover novel α-glucosidase inhibitors more rapidly and cost-effectively than traditional methods. Therefore, this project set out to analyze the chemical space of existing α-glucosidase inhibitors that has …
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The design and synthesis of a new lead against tuberculosis
… library generation to effectively explore local chemical space. Biological screening of the prepared compounds resulted in the identification of some compounds expressing excellent activity against M. tuberculosis with no observed toxicity. The most active compounds will be tested in vivo in …
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Direct ⍺-C–H Functionalisation of Cyclic Alkylamines
… scaffolds often exhibit markedly different physicochemical and biological properties compared to their unsubstituted counterparts. Consequently, methods for the selective functionalisation of these scaffolds would greatly facilitate the optimisation of biological activity, physicochemical properties …
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Automatic Generation of Chemical Kinetic Models for Biofuel Oxidation and Pyrolysis
… biofuel combustion and pyrolysis chemistry with chemical kinetic models allows for high-throughput evaluation of their performance under various conditions. These models, typically comprising hundreds of species and thousands of elementary reactions, provide quantitative predictions for the …
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Investigation of Specialized Metabolites in Apicomplexan Parasite Life Cycles
… Efforts were devised to understand the chemical ecology surrounding malaria parasites during the mosquito stage to ultimately reduce transmission. Through structure-, bioinformatic-, and coculture-guided approaches, we have uncovered chemical space within the mosquito-microbiome and …
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Composition, thermodynamics, and morphology: A multi-scale computational approach for the design of self-assembling peptides
… causes the exhaustive traversal of sequence space to be intractable. This massive composition space lends itself toward the use of computer simulation and data science tools to understand molecular aggregation and guide experimental synthesis and design. In this dissertation, I present work …
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