Computer Generated Physical Properties: 1st Edition (Hardback) book cover

Computer Generated Physical Properties

1st Edition

By Stan Bumble

CRC Press

288 pages

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Hardback: 9781566703291
pub: 1999-06-01
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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

Handbook Organization


Information Theory

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

Antineoplastic Drugs

Model Compounds



The Path Probability Method

Conclusions and Recommendations

The Need for Good Data


List of Tables



About the Series

Computer Modeling for Environmental Management

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Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / General
SCIENCE / Chemistry / Physical & Theoretical
TECHNOLOGY & ENGINEERING / Environmental / General