CATEGORY:  DESIGNER ANIMALS, CUSTOMIZED DRUGS

This category of speculative applications includes the following applications:  
development of artificial animals, crop and wine engineering, and design of 
customized drugs.  The need for petaflop computers is discussed extensively for
one application, customized drug design.

CUSTOMIZED DRUG DESIGN

Customized drug design entails identifying a drug for a given problem for an 
individual, taking into consideration the protein environment unique to the 
individual.  Currently, drugs are dispensed taking into consideration 
coarse factors for the masses --- factors such as allergic reactions to
different drugs.  The following is an initial list of steady-state factors to be 
considered for an individual for customized drug design:  allergies, long-term 
diseases, short-term viruses (if active during the period that the new drug 
will be taken), and other drugs currently taken by the patient.  The result 
of considering these factors is the dispensing of effective drugs with very 
little side effects.

This application entails the following computational issues:

	*identifying a drug molecule that would bind to a given site of
         a protein in the individual

        *analyzing the side effects of the drug given the unique factors
         of the individual

        *extracting needed information about the individual to be considered
         when identifying the drug

        *time needed to do the analysis;  the above analysis must be computed
         in hours.  Hours is the granularity for which patients currently wait
         for prescriptions.

It is assumed that a database of the structures of the proteins in the human
body and of numerous drugs are available.  The structures of the 100,000
proteins in the human body involves solving the protein folding problem, which
requires a petaflop computer.  Given this database, the following computations
are needed for identifying a drug:

	-Assuming a drug has 100 atoms (in the talks in was mentioned that
         a drug molecule has 50-100 atoms), identifying if a drug molecules
         binds to a sight involves calculating the distance between the
         placement of the atoms in the structure of the protein and that
         of the drug molecule --- O(10^2) computations

	 The number of different configurations to check is O(10^4)

	 The number of proteins to check is 10^5

	 The number of drugs to check is O(10^2), assuming there are 100
         candidate drug molecules.

	 Total:  10^2 * 10^4 * 10^5 * 10^2 = 10^13

Hence 10^13 computations are required for identifying the drug molecule using
the database of proteins in the body.  Further computations are necessary to
obtain the structure of the proteins and the side effects of the drugs
given the environment of the individual.  Further research is needed to identify 
the computational requirements.  However, considering these computations in 
conjunction with the 10^13 computations required for identifying the drug, 
this problem can require petaflop computations. 

The memory requirements would be modest, requiring memory for the drug
and protein databases. 
            

     
           
           
