Computer-aided molecular design has the relationship with drug discovery, pesticide design, food chemistry, environment chemistry and so on. This book can be a reference for the people who is engaged or interested in computer-aided molecular design.

This book covers two parts: Computer Chemistry and Molecular Design. It presented several approaches employed in molecular design step by step. Molecular graph and presentation as the start point, it introduced several methods of Computer Chemistry concerned with molecular design: property recognition of chemical structure, artificial neural network and data analysis.

1 Numeric Analysis

 1.1 Linear Algebraic Equations and Matrix

1.1.1 Square Matrix

1.1.2 Elementary Operations on Matrices

1.1.3 Inverse Matrices

 1.2 Differential Equations

1.2.1 Cauchy Problem

1.2.2 Discrete One-Step Methods for Equations of First Order Principles

1.2.3 Discrete Methods with Multiple Steps for Differential Equations of Order 1

 Problems

2 Minimization

 ……

3 Ab Initio

4 Density Functional Theory and Applications

5 Semi-Empirical Models

6 Molecular Mechanics

7 Molecular Dynamics

8 Monte Carlo and Conformational Analysis

9 Molecular Graph and Presentation

10 Ring Perception

11 Constitutional Equivalengce

12 Molecular Relative Symmetry

13 Isomorphism and 3D CSS Searches

14 Chemical Information Management and Exploration

15 Molecular Similarity and Diversity

16 Artificial Neural Networks: Biological Fundamental and Modeling

17 Layered Network

18 Hopfield Network

19 Kohomen Network

20 Genetic Algorithms and Their Applications in Chemistry

21 Support Vector Machine(SVM)