FragSMILES as a chemical string notation for advanced fragment and chirality representation.

ABSTRACT: Generative models have revolutionized de novo drug design, allowing to produce molecules on-demand with desired physicochemical and pharmacological properties. String based molecular representations, such as SMILES (Simplified Molecular Input Line Entry System) and SELFIES (Self-Referencing Embedded Strings), have played a pivotal role in the success of generative approaches, thanks to their capacity to encode atom- and bond- information and ease-of-generation. However, such 'atom-level' string representations could have certain limitations, in terms of capturing information on chirality, and synthetic accessibility of the corresponding designs.In this paper, we present fragSMILES, a novel fragment-based molecular representation in the form of string. fragSMILES encode fragments in a 'chem

SUBMITTER: Mastrolorito F 

PROVIDER: S-EPMC11779804 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature