Gotta be SAFE: a new framework for molecular design-Reference-Cited by-同舟云学术

Gotta be SAFE: a new framework for molecular design

Published:2024 Issue:4 Volume:3 Page:796-804
ISSN:2635-098X
Container-title:Digital Discovery
language:en
Short-container-title:Digital Discovery

Author:

Noutahi Emmanuel¹^ORCID,Gabellini Cristian¹,Craig Michael¹,Lim Jonathan S. C.²,Tossou Prudencio¹

Affiliation:

1. Valence Labs, Montréal, QC, Canada

2. Mila & Valence Labs, Montréal, QC, Canada

Abstract

SAFE is a novel SMILES-compatible, fragment-based molecular line notation that streamlines molecule generation tasks. Unlike existing line notations, it enforces a sequential depiction of molecular substructures, thus simplifying molecule design.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DD/D4DD00019F

Reference42 articles.

1. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

2. SELFIES and the future of molecular string representations

3. A.Dalke and N.O'Boyle , Deepsmiles: An adaptation of smiles for use in machine-learning of chemical structures , ChemRxiv , 2018 , preprint, 10.26434/chemrxiv.7097960.v1 , https://chemrxiv.org/engage/chemrxiv/article-details/60c73ed6567dfe7e5fec388d

4. GenSMILES: An enhanced validity conscious representation for inverse design of molecules

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