Domenico Alberga, Giuseppe Lamanna, Giovanni Graziano, Pietro Delre, Maria Cristina Lomuscio, Nicola Corriero, Alessia Ligresti, Dritan Siliqi, Michele Saviano, Marialessandra Contino, Angela Stefanachi, Giuseppe Felice Mangiatordi
In this paper, we introduce DeLA-DrugSelf, an upgraded version of DeLA-Drug [J. Chem. Inf. Model. 62 (2022) 1411-1424], which incorporates essential advancements for automated multi-objective de novo design. Unlike its predecessor, which relies on SMILES notation for molecular representation, DeLA-DrugSelf employs a novel and robust molecular representation string named SELFIES (SELF-referencing Embedded String). The generation process in DeLA-DrugSelf not only involves substitutions to the initial string representing the starting query molecule but also incorporates insertions and deletions...
April 16, 2024: Computers in Biology and Medicine