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 34 for “"Cheminformatics"”.
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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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Nanopore Detector Feedback Control Using Cheminformatics Methods Integrated with Labview/Labwindows Tools
… capabilities with the "in-house" Channel Current Cheminformatics (CCC) software. Data acquired with LabVIEW/LabWindows is passed to the CCC software, on a streaming real time basis, for analysis and classification. The classification results are then quickly returned to the LabVIEW/LabWindows …
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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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Exploring horticultural and ecological chemistry through mass spectrometry-based metabolite profiling
… difficulty obtaining standards, overreliance on cheminformatics tools, and lack of interdisciplinary expertise. This work focuses on overcoming these challenges by pairing mass spectrometry-based metabolite profiling (MS-BMP) with heuristic techniques and likelihood assessments for exploring …
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ARTIFICIAL INTELLIGENCE FOR INNOVATION IN NEW DRUGS DISCOVERY
… Diversity and Veracity. Additionally, using cheminformatics, we determined the novelty of each selected drug. We then evaluated for every firm the association between each of these AIC dimensions and chemical innovation of a selection of the firms’ drugs discovered and approved by the FDA …
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Prediction of Metabolic Stability and Bioavailability with Bioisosteric Replacements
… FamePrint is a tool developed within the Coralie Cheminformatics Platform developed by Lhasa Limited. which can carry out SOM predictions, as well as bioisosteric replacement identification. Same as CASSI, this is available via the Coralie application GUI. The bioavailability issues caused by the …
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Probabilistic machine learning algorithms for molecule discovery
… features (chapter 5) allows an established cheminformatics model to be applied (approximately) to large datasets. Finally, retro-fallback (chapter 6) uses a novel probabilistic formulation of the retrosynthesis problem to estimate whether a molecule can be synthesized, and thereby determine …
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Model comparison and assessment by cross validation
… efficient methodology is demonstrated 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 …
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Chemical approaches to understanding small-molecule accumulation in bacteria and poly(ADP-ribosyl)ation
… complex molecule synthesis, microbiology, and cheminformatics has led to the development of guidelines that enable compound entry. These guidelines can jump-start stalled antibiotic projects and help usher new classes of drugs into the clinic. Several initial examples of converting …
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Database development and machine learning prediction of pharmaceutical agents
… efficacy and safety are the three major issues. Cheminformatics and bioinformatics tools are explored to increase the efficiency and reduce the cost and time of pharmaceutical research and development. This work represents computational approaches to address these issues. In the first study, a …
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Quantifying the diversity of bioactive small molecule sets
… 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 contexts, no gold standard …
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Automatic Generation of Chemical Kinetic Models for Biofuel Oxidation and Pyrolysis
… datasets, and data-driven models. RDMC, a cheminformatics software, is developed, featuring toolkits for elementary reaction analysis and end-to-end automated workflows for generating molecular and transition state conformers. A dataset covering nine reaction types relevant to combustion …
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Predictive kinetic modeling of low-temperature hydrocarbon oxidation
… have opened up computational chemistry and cheminformatics based tools as an attractive option for exploring and elucidating the kinetics of these complex processes through detailed kinetic modeling and requires efforts in three key areas: single reaction kinetics, reaction networks and …
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Computational Analysis of Molecules and Chemical Reactions from Cheminformatic Databases
… space exploration. Chapter 4 illustrates how the cheminformatics and the molecular modelling approaches can be combined to investigate the origins of the selectivities in key organic reactions.
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EVIDENCE EVALUATION IN BIOMEDICAL KNOWLEDGE GRAPHS FOR PHARMACEUTICAL DISCOVERY
What is the strongest biomedical evidence about a disease for discovery of novel pharmaceutical therapies? This is a fundamental challenge for biomedical scientists, but also directly translates to a parallel question for informatics and data science: Can we systematically assemble and query …
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Computational approaches to predicting drug induced toxicity
Novel approaches and models for predicting drug induced toxicity in silico are presented. Typically, these were based on Quantitative Structure-Activity Relationships (QSAR). The following endpoints were modelled: mutagenicity, carcinogenicity, inhibition of the hERG ion channel and the associated …
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Novel pharmacophore clustering methods for protein binding site comparison
Proteins perform diverse functions within cells. Some of the functions depend on the protein being involved in a protein complex, interacting with other proteins or with other entities (ligands) through specific binding sites on their surface. Comparison of protein binding sites has potential …
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Accelerating the Design-Make-Test cycle of Drug Discovery with Machine Learning
Drug discovery follows a design-make-test cycle of proposing drug compounds, synthesising them, and measuring their bioactivity, which informs the next cycle of compound designs. The challenges associated with each step lead to the long timeline of preclinical pharmaceutical development. This …
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Restricting Supervised Learning: Feature Selection and Feature Space Partition
… was tested on three artificial data sets, three cheminformatics data sets, and two leukemia gene expression data sets. Empirical results demonstrate that our method is capable of selecting a proper discrete or categorical attribute to simplify the problem, i.e., the performance of the classifier …
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Faster isomer network generation
Isomer networks provide a mechanism to understand and interpret relationships between organic molecules with applications in medicinal chemistry and drug design. The extraction of isomer networks is a time and data-intensive computation. The contributions of this dissertation are a variety of …
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