METHOD AND SYSTEM FOR DRUG DESIGN

摘要

The present invention provides a method for conducting a drug discovery research by identifying a lead candidate based solely on drugs that have been approved for a clinical use by an agency who has the authority to approve a drug for clinical use in mammal. The method uses a cheminformatics database. The present invention also provides a method and system for analyzing chemical drugs that have been approved for clinical use.

主权项

1. A method for conducting a drug discovery research, said method comprising:
(a) searching a database to identify a lead drug candidate, wherein said step of searching said database comprises:
(i) obtaining a list of drug candidates and relative occurrence of drug candidate hits based on an inquiry parameter;(ii) obtaining a subset of relative occurrences of one or more of the other parameters of the database; and(iii) identifying said lead drug candidate based on the analysis of said step (i), (ii) or a combination thereof; (b) synthesizing a plurality of derivatives of said lead drug candidate; (c) analyzing a bioactivity of each of said plurality of derivatives of said lead drug candidate; and (d) identifying a drug candidate based on the analysis of said bioactivity of each of said plurality of drug candidate derivatives,wherein said database consists essentially of a list of drugs in a searchable data objects, wherein said drug is approved for a clinical use by an agency having an approval authority for using said drug in a mammal, and wherein said searchable data objects consists essentially of:
chemical structure of a drug, wherein said chemical structure comprises a core structure, substituent, a functional group, or a combination thereof; and clinical indication approved for said drug by said agency.