Computer Generated Physical Properties offers the environmental scientist a basis to predict the properties of molecules and reengineer them to remove those properties that are harmful to the environment. This technology is currently used in other fields and is now becoming popular in the environmental engineering field because of its pollution prevention and waste reduction capabilities.
This book, interdisciplinary in scope, treats the physical properties of matter as generated by computers. It covers a wide variety of topics pointing towards synthesizing new molecules to substitute for reactants, intermediaries, and products in industrial processes with better physical and environmental properties than the original. The author achieves this with a spreadsheet program called SYNPROPS that operates on a PC computer with optimization features. A radar type graph - one for each property - visually sorts the various groups in order of their contribution to the property, creating the necessity for a computer to obtain answers for the structure of the optimum molecules for substitution or synthesis.
The author discusses applications to biologically active molecules without side effects, including antineoplatic drugs. Additionally, he demonstrates model compounds and the applications of SYNPROPS' optimization and substitution. This book has everything you need to know about deriving properties and combinational chemistry from molecular structure.
Table of Contents
Computer Synthesis of Molecules
Advanced Optimization Techniques
Computer-Assisted Molecular Design
Physical Properties of Groups
Toxic Properties of Groups
The Optimizer Program
Matrix Mechanics Method to Obtain Optimum Molecular Structures
The Schwartz-Christoff Transformation and Structure-Activity Relationships
Virtual Molecular Analysis
Preferences and Decision Making Processes
Examples of SYNPROPS Optimization and Substitution
Recipes for Environmental Information Fields
Applications to Biologically Active Molecules Without Side Effects
The Path Probability Method
Conclusions and Recommendations
The Need for Good Data
List of Tables