Chemical synthesis planning

Fontain > demonstrates the use of the GA for the problem of calculating chemical distance between molecules for use in automated chemical synthesis planning methods. The essential idea is that a starting material (SM) is transformed through a series of steps into product (P). At each step k, the intermediate can in principle be transformed into a series of new intermediates ijj+j, ijflj,. One of the criteria used to rule out certain of these... 

An Artificial Intelligence System to Model and Guide Chemical Synthesis Planning by Computer A Proposal... 

There are three major conceptual approaches [See Sridharan, 1974 for a review] that have been taken on the issue of a computer mediated design of chemical synthesis plans and they share a central idea among them - that of searching a space of possibilities in a systematic manner using empirical knowledge as appropriate. The very power of these approaches stems from the systematization of search of the space of possibilities. 

The use of independent blocks in SMD format allows a program to skip over blocks which it does not require, or is unable to process. This should faciUtate exchange of structures between tot y different programs, such as systems for chemical structure database management, molecular modelling, chemical synthesis planning, QSAR and spectroscopy-based structure elucidation. 

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