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 10 of 10 for “"molecular similarity"”.
-
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 …
-
Modeling of flexible drug-like molecules : qsar of GBR 12909 analog dat/sert selectivity
… on the molecule. This study uses Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices (CoMSIA) techniques to determine a stable and predictive model for DAT/SERT selectivity for a set of flexible GBR 12909 analogs. Families of analogs were constructed from …
-
Unsupervised Multi-Scale Analysis for the Identification of Placental Subtypes of Human Preeclampsia and Fetal Growth Restriction
… large microarray datasets revealed 3-5 molecular clusters, depending on the study. However, three subtypes of PE placentas were consistently identified within clusters 1-3, and, eventually, each co-clustered with a group of placentas from normotensive suspected FGR pregnancies. Within …
-
Web-based atmospheric nucleation data management and visualization
… of the atmospheric nucleation, certain 3D molecular models for atmospheric nucleation will be generated, which are main mixtures of water molecules and hexanol molecules. Analyzing these 3D molecular models can promote the understanding for the nucleation and growth of the particles and …
-
TOWARDS UNDERSTANDING MODE-OF-ACTION OF TRADITIONAL MEDICINES BY USING IN SILICO TARGET PREDICTION
… silico target prediction, which is based on the “Molecular Similarity Principle”, was modelled via two models: a Naïve Bayes Classifier and a Random Forest Classifier. Chapter 2 discovered the relationship of 46 traditional Chinese medicine (TCM) therapeutic action subclasses by mapping them into …
-
Spontaneously Regenerative Corticospinal Neurons in Mice
… an intricate and redundant ensemble of molecular signals exerts tight control over midline crossing. The ipsilateral axons represent a consistent anomaly across many species at an evolutionarily ancient midline boundary that is under strict developmental control. To better understand …
-
Single cell -omic landscapes in normal and perturbed haematopoiesis
… through computational alignment along an axis of molecular similarity. These differentiation trajectories can then serve as a substrate for discovery of molecular and gene regulatory processes contributing to lineage choice and differentiation. Chapter 5 describes the assignment of cells into 10 …
-
Songbird Brain Organization and its Molecular Convergence with Humans for Vocal Imitation Learning
… whether the cell types in these regions are molecularly distinct or represent homologous populations. In Chapter 1, I tested these competing hypotheses of avian brain organization by investigating potential homology between neural cell populations above and below the ventricle. Using RNA …
-
Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors
… hypothesis was developed and used for molecular alignments in the initial comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) 3D-quantitative structure activity relationship (3D-QSAR) modeling of the chalcone derivatives. A recent …
-
Structure- and Ligand-Based Design of Novel Antimicrobial Agents
… structural basis of sulfonamide resistance, the molecular mechanism of DHPS action, and to generate a screening structure for high-throughput virtual screening, molecular dynamics simulations were applied to model the conformations of the unresolved loops in the active site. Several series of …