Electronic database of enzyme substrate and enzyme inhibitor structures

A method for creating an electronic database of enzyme substrates and enzyme inhibitors comprising the steps of:

• creating at least one file comprising,
• a plurality of enzyme substrate structures,
• a plurality of enzyme inhibitor structures, and
• a plurality of data describing the enzyme substrate structures
• and the enzyme inhibitor structures,
• linking the plurality of enzyme substrate structures and the plurality of enzyme inhibitor structures.

A method of using an electronic database comprising a plurality of enzyme substrate and enzyme inhibitor structures, comprising the steps of:

• submitting a chemical structure of a compound to the electronic database;
• matching the chemical structure of the submitted compound to a plurality of enzyme substrate and enzyme inhibitor structures;
• and
• outputting a list of said matched chemical structures.

A system for identification of chemical compounds comprising:

• a recordable electronic medium for receiving information input by a user;
• an electronic database, on the recordable electronic medium, comprising a list of linked enzyme substrates and enzyme inhibitors;
• and
• at least one application program operative to process information in the recordable electronic medium and in the electronic database.

A method of structure-based drug design comprising the steps of:

• providing an electronic database of enzyme substrate and enzyme inhibitor structures;
• outputting to a file enzyme substrate and enzyme inhibitor structures in the electronic database that match a chemical structure submitted to the database;
• independently docking the outputted matched chemical structures with an enzyme;
• identifying matches that dock successfully to the enzyme;
• and
• designing therapeutics based on the identified matches.