Doktorarbeit / Dissertation, 2010
227 Seiten
This doctoral thesis aims to investigate the knowledgebase of molecular systems and develop a model for predicting molecular structure. The research focuses on utilizing computational techniques, tools, and technologies within the field of bioinformatics to address this challenge.
The first chapter introduces the research topic, providing context and outlining the research area, problem domain, and literature survey. It highlights the relevance of the research and details the structure of the remaining chapters. Chapter two explores computational techniques, tools, and technologies that support bioinformatics, with a particular focus on ACD/ChemSketch, a software package used in molecular modeling.
This research delves into the key areas of molecular systems, molecular structure prediction, bioinformatics, computational techniques, and software tools like ACD/ChemSketch. The study explores the knowledgebase of molecular systems, the development of a predictive model, and the application of these tools in the field of bioinformatics.
The goal is to develop computational models that can accurately predict the 3D structure and biochemical properties of molecules, assisting chemists in synthesis planning and drug development.
Tools such as DAMBE and Jemboss are frequently used for analyzing nucleotide and protein sequences, predicting secondary structures, and calculating isoelectric points.
ACD/ChemSketch is a molecular modeling software used to draw chemical structures, generate SMILE codes (alphanumeric chains defining molecules), and predict NMR chemical shifts.
Bioinformatics provides computational techniques for geometric optimization, visualization of electronic absorption spectra, and molecular orbital calculations (like HOMO and LUMO plotting).
Similarity and substructure searches help connect target compounds with available starting materials, streamlining the synthesis process for biochemists and druggists.
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