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  General

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  Lecturer: Prof. Dr. Mohamed Noor Hasan Dr. Hasmerya Maarof Semester: Semester I 2010/11

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  Synopsis
  This course introduces the application of computer methods in chemistry. Topics discussed include computer representation of chemical structures, databases in chemistry, molecular modeling, pattern recognition, optimization, regression analysis, multivariate calibration, artificial intelligence and QSAR. Applications of these methods in data analysis, structural searching, prediction of molecular properties and drug design are discussed.

  
  

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  This work, SSC3533 Application of Computer in Chemistry by Mohamed Noor Hasan and Hasmerya Maarof is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Unported License

  
  

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  Topic 1
  Introduction
  Overview of computer, operating system and programming languages. Introduction to chemometric and cheminformatic methods and applications in solving chemical problems.
  

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    Introduction File
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  Topic 2
  Representation of chemical structures
  Fragment code, linear notation, SMILES and connection table

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    Structure Representation File
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  Topic 3
  Databases in Chemistry
  Chemical structure databases. Molecular similarity and structural searching.
  

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  Topic 4
  Molecular modelling
  Molecular mechanic (force field) and molecular orbital (ab initio and semi-empirical) methods.

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  Topic 5
  Pattern Recognition
  Supervised and unsupervised methods, Linear discriminant analysis (LDA), K-nearest neighbors (KNN), Principal Components analysis (PCA) and Hierarchical Clustering.
  

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    Pattern Recognition File
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  Topic 6
  Optimization.
  Methods of optimization, simple and modified simplex

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  Topic 7
  Regression Analysis
  Simple linear regression, weighted least squares and nonlinear regression.
  

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  Topic 8
  Multivariate Calibration
  Multiple linear regression (MLR), principal component regression (PCR), partial least square regression (PLS).

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  Topic 9
  Artificial Intelligence
  Neural network and applications in data analysis and pattern recognition, genetic algorithms for optimization.
  

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    Genetic Algorithms File
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  Topic 10
  QSAR
  Quantitative structure activity/property relationships, applications in predicting biological activities and physicochemical properties, drug design.
  

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