Sökning: "Chemoinformatics"
Hittade 5 avhandlingar innehållade ordet Chemoinformatics.
1. Chemoinformetics for green chemistry
Sammanfattning : This thesis focuses on the development of quantitative structure-activity relationship (QSPR) models for physicochemical properties, e.g., vapor pressure and partitioning coefficients. Such models can be used to estimate environmental distribution and transformation of the pollutants or to characterize solvents properties. LÄS MER
2. Modeling the Interaction Space of Biological Macromolecules: A Proteochemometric Approach : Applications for Drug Discovery and Development
Sammanfattning : Molecular interactions lie at the heart of myriad biological processes. Knowledge of molecular recognition processes and the ability to model and predict interactions of any biological molecule to any chemical compound are the key for better understanding of cell functions and discovery of more efficacious medicines. LÄS MER
3. Bioclipse : Integration of Data and Software in the Life Sciences
Sammanfattning : New high throughput experimental techniques have turned the life sciences into a data-intensive field. Scientists are faced with new types of problems, such as managing voluminous sources of information, integrating heterogeneous data, and applying the proper analysis algorithms; all to end up with reliable conclusions. LÄS MER
4. Representation of Molecules and Molecular Systems in Data Analysis and Modeling
Sammanfattning : .... LÄS MER
5. Learning with Geometric Embeddings of Graphs
Sammanfattning : Graphs are natural representations of problems and data in many fields. For example, in computational biology, interaction networks model the functional relationships between genes in living organisms; in the social sciences, graphs are used to represent friendships and business relations among people; in chemoinformatics, graphs represent atoms and molecular bonds. LÄS MER