Machine Learning models like Graph CNN and RF were combined with DNA-encoded small molecule libraries (DEL) data to discover new small drug-like molecules. This was accomplished by McCloskey K and others.

University of Illinois at Urbana-Champaign

Peptides are small chains of 2-50 amino acids.They are being explored for therapeutic purposes as they have the ability to cross cellular barriers and reach the target site. AI tools are being used for the creation of new peptides.


Small molecules are molecules with very low molecular weight. SImilar to peptides, they are also being explored for therapeutic purposes using AI tools.  

Peptide synthesis and Small Molecule design using AI

Gupta, R., Srivastava, D., Sahu, M. et al. Artificial intelligence to deep learning: machine intelligence approach for drug discovery. Mol Divers (2021). https://doi.org/10.1007/s11030-021-10217-3

Artificial intelligence to deep learning: machine intelligence approach for drug discovery 



Deep-AmPEP30 is a Deep Learning based tool used for identifying short anti-microbial peptides (AMPs) developed by Yan et al. 2020. Deep-AmPEP30 uses the CNN algorithm. 

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