公开(公告)号：US20180355514A1

公开(公告)日：2018-12-13

申请号：US15573352

申请日：2016-05-11

Applicant: Council of Scientific & Industrial Research

Inventor： Muthukumarasamy Karthikeyan ,  Deepak Karbhari Pandit

IPC: C40B30/02 ,  C40B50/02 ,  G06F19/00

CPC classification number: C40B30/02 ,  C40B50/02 ,  G06F19/701 ,  G06F19/708

Abstract: Method for encoding and decoding large scale molecular virtual libraries into a barcode Ligand-based drug discovery is often characterized with extraction of scaffolds, linkers and 5 building blocks from large small molecule datasets. Variable sites on scaffolds with attachment sites on building blocks participate in a combinatorial virtual reaction to generate a set of new virtual molecules. This process is time consuming and demands more storage space and is tedious to exchange data digitally. There is practically no quick way to sample molecules without enumerating the virtual library. Therefore, the present invention discloses a method of 10 encoding a virtual library of large scale molecular data into a single barcode. The present invention further discloses a method of decoding the barcode containing large scale data molecules.