A Deep Learning Algorithm for automated Design of Drug-like Analogues
DeLA-Drug is an artificial intelligence-based platform able to generate drug-like analogues starting from a single user-defined query compound. DeLA-Drug captures the syntax of SMILES strings of more than 1 million compounds belonging to the ChEMBL28 database and generates new compounds preserving druglikeness and synthetic accessibility. The generated libraries can be easily downloaded and used as a starting point for virtual screening campaigns. The platform, freely accessible, can help medicinal chemists interested in generating analogues of compounds already available in their laboratories and, for this reason, good candidates for an easy and low-cost synthesis.
Registered users can freely use DeLA-Drug at this link.
Reference to DeLA-Drug:
Creanza, T.M., Lamanna, G., Delre, P., Contino, M.A., Corriero, N., Saviano, M., Mangiatordi, G.F., Ancona, N., 2022. DeLA-Drug: A Deep Learning Algorithm for Automated Design of Drug-like Analogues. Journal of Chemical Information and Modeling,
Registered users can freely use DelaDrug.