Molecular fingerprints have long been used to predict target sites for small molecules. Such programs can usually run on web, but it would be useful to run such programs on local machines. Chaput L. et. al.(2020) have developed a program called FastTargetPred for prediction of target sites of small molecules. They have used chEMBL25 database to develop the software which predicts protein ligand interactions.
The software has been written in python and C language and can run on linux, windows and Mac operating system.The program is available at the following URL: https://github.com/ludovicchaput/FastTargetPred.
Reference:
Chaput L. et. al.(2020) FastTargetPred: A program enabling the fast prediction of putative protein targets for input chemical databases.Bioinformatics 36(14):4225-4226.