System and method for creating lead compounds, and compositions thereof

Abstract

A method is provided to create lead compound(s) by discovering a general chemical structure, moieties, formula(s) to explore suitable compositions by computer simulation and/or robotic biological or biochemical experiments at least partially based upon employing the lead compound(s) discover method, which includes steps for inputting at least one chemical formula and at least one byproduct formula, steps for creating a list of dipeptides that might dissociate the byproduct from the input formula by way of catalysis, steps for using these dipeptides to fingerprint a protein from its peptide sequence, and searching a protein database or use experimental methods to search for such proteins. A composition creating means is provide by way of computer simulation and/or robotic biological or biochemical experiments at least partially based upon employing, as lead compound(s), the final chemical structure, moieties, formula(s) generated and communicated the above method.

What is claimed is: 
     
         1 . A method comprising:
 Steps for inputting at least one chemical formula and at least one byproduct formula;   Steps for creating a list of dipeptides that might dissociate the byproduct from the input formula by way of catalysis;   Steps for using these dipeptides to fingerprint a protein from its peptide sequence, and   searching a protein database or use experimental methods to search for such proteins.   
     
     
         2 . The method of  claim 1 , further comprising: steps for inputting at least one chemical formula and a byproduct formula and a search space thus obtain a list of chemical formulas that might dissociate the byproduct from the input formula by way of catalysis. 
     
     
         3 . The method of  claim 2 , further comprising: steps for inputting one chemical formula and a search space then obtain a list of chemical formulas that might bind to it or complex with it. 
     
     
         4 . The method of  claim 3 , further comprising: steps for inputting one chemical formula and a search space thus obtain a list of chemical formulas that might competitively inhibit that formula. 
     
     
         5 . The method of  claim 4 , further comprising: steps for performing a reverse search to find targets of a given chemical formula within a specified search space. 
     
     
         6 . The method of  claim 5 , further comprising: steps for employing said searches methods twice to obtain a list of formulas, amino acids or proteins that may cause drug resistance, or be markers of drug resistance. 
     
     
         7 . The method of  claim 1 , further comprising: steps for performing multiple searches and building graphs or chains of interactions.