Chemoinformatics概要1.pptVIP

* * * * * * * * * * * * * * * * * * Similarity Searching –Fingerprints Fingerprints : widely used similarity search tools. consist of various descriptors that are encoded as bit strings Bit strings of query and database compared using similarity metric such as Tanimoto coefficient Machine Learning Methods Important role in chemoinformatics For example, it is usually difficult to predict which types of descriptors are most suitable for a given search, classification. Therefore, machine learning techniques are often used to facilitate descriptor selection Applied to generate complex predictive models by iterative processing of molecular learning sets Genetic algorithms Neural Networks Self Organizing Maps (SOM) Machine Learning Methods – Genetic algorithms Different parameters and model solutions to given problems are encoded in a chromosome and subjected to iterative random variation, thus generating a population. Solutions provided by these chromosomes are evaluated by fitness function that assign high scores to desired results. Chromosomes yielding best intermediate solutions are subjected to mutation and crossover operation that correspond to random genetic mutations and gene recombination events. The resulting modified chromosomes represent the next generation and the process is continued until the obtained results meet a satisfactory convergence criterion Library Design Diverse Library Focused Library Quantitative Structure Activity Relationship Analysis (QSAR) Goal : Evaluation of molecular features that determine biological activity and the prediction of compound potency as a function of structural modification Virtual Screening and Compound Filtering VS(Virtual Screening) - the process of screening large databases on the computer for molecules having desired properties and biological activity. A major application of VS techniques is the identification of novel active molecules in large compound databases. Series of known active compounds a