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 14 of 14 for “"ChEMBL"”.
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Quantifying the diversity of bioactive small molecule sets
… from the open-source bioactivity database ChEMBL. Interacting compound-target pairs were identified by combining information from measured activities and a manually curated set of mechanisms of action in ChEMBL. The extraction workflow is fully automated and reproducible and can be …
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Integration and analysis of protein evolutionary relationships and small molecule bioactivity data
… The aim of my thesis was to integrate the ChEMBL database, a public repository of small molecule bioactivity measurements, with resources of protein evolutionary relationships, and exploit these new links to further our understanding of small molecule bioactivity. In order to link …
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Design and modelling in early drug development in targeting HIV-1 reverse transcriptase and Malaria
… läbiviimiseks koostati, korrastati ja kureeriti ChEMBL-i andmebaasist saadud andmetest fokusseeritud andmeseeriad HIV-1 mitte-nukleosiidne ja nukelosiidsete pöördtranskriptaasi inhibiitorite jaoks, kuhu lisati ka avastatud s-triasiini derivaadid. Andmeseeriate struktuuride analüüs hierarhilise …
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Drug repositioning and indication discovery using description logics
… System (FTC - https://www.ebi.ac.uk/chembl/ftc/), a resource defining over 20,000 new categories representing the modes and mechanisms of action of approved drugs. The FTC also indexes over 1,000 approved drugs, which have been classified into the mode of action categories using …
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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
… of known 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 …
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De novo assembly of transcriptome and genome data from the Asia I mtCOI genetic clade of Bemisia tabaci
… orthologs in other insects and validates with ChEMBL targets. The ‘omics’ data presented in this thesis provides a comprehensive sequence resource for Asia I populations and demonstrates the workflow of obtaining genetic information of host and its endosymbionts.
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Structure-based Predictions for Molecular Initiating Events
… sets taken from human in vitro¬ assays in the ChEMBL and ToxCast databases. The new models significantly improve on previous models, with performance metrics comparable to random forest models. Methods for further improving structural alert models are presented, including a method for …
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Using Cell Painting and Chemical Data for Small-molecule Bioactivity and Toxicity Prediction
… across 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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Associating adverse drug effects with protein targets by integrating adverse event, in vitro bioactivity, and pharmacokinetic data
… i.e. measured potencies and affinities from the ChEMBL database and ligand-based target predictions obtained with the tool PIDGIN, with drug plasma concentrations compiled from literature, such as Cmax. Compared to a constant bioactivity cut-off of 1 uM, using the ratio of the unbound drug plasma …
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Enhancing Virtual Screening in Drug Discovery Through Consensus-Based Methods
… variabilidad de los ensayos en la base de datos ChEMBL para facilitar el descubrimiento de fármacos y la quimioinformática basados en IA. Mediante la comparación de pares moleculares emparejados a través de ensayos para el mismo objetivo, se demostró que la comparación entre las diferencias de …
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Assessment of potential antibacterial drug targets
… from the Dstl labs, information at AEROPATH and ChEMBL databases, and the literature. Once ten different targets were selected, recombinant protein production was carried out to support structural and biochemical characterisation. Seven proteins were successfully purified and four of them …
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Spatially-resolved multiomic profiling of the human heart in adulthood and development
… computational package, drug2cell, which uses the ChEMBL database of drug-target interactions to infer drug-impacted cell types in single-cell RNA-seq data. Chapter 5 is dedicated to the spatial analysis of the adult heart including the detection of multicellular niches. It describes the approach …
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On The Dissemination Of Novel Chemistry And The Process Of Optimising Compounds In Drug Discovery Projects
… literature, which is accessible via the ChEMBL and GOSTAR databases. More precisely, the patents and scientific literature associated with bioactive molecules and their target annotations have been compared to identify where novelty (in the meaning of the first modulator of a protein …
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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, …