ChemInform Abstract: Enantiomeric Labeling of Reaction Graphs.

J. BROCAS; F. BUEKENHOUT; M. DEHON

doi:10.1002/chin.199852308

ChemInform Abstract: Enantiomeric Labeling of Reaction Graphs.

ChemInform ◽

10.1002/chin.199852308 ◽

2010 ◽

Vol 29 (52) ◽

pp. no-no

Author(s):

J. BROCAS ◽

F. BUEKENHOUT ◽

M. DEHON

Keyword(s):

Reaction Graphs

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Reaction graphs and a construction of reaction networks

Theoretica Chimica Acta ◽

10.1007/bf00528881 ◽

1990 ◽

Vol 76 (6) ◽

pp. 423-435 ◽

Cited By ~ 9

Author(s):

Jiří Pospíchal ◽

Vladimír Kvasnička

Keyword(s):

Reaction Networks ◽

Reaction Graphs

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‘Ring Breaker’: Assessing Synthetic Accessibility of the Ring System Chemical Space

10.26434/chemrxiv.9938969.v1 ◽

2019 ◽

Author(s):

Amol Thakkar ◽

Nidhal Selmi ◽

Jean-Louis Reymond ◽

Ola Engkvist ◽

Esben Jannik Bjerrum

Keyword(s):

Chemical Space ◽

Ring System ◽

Ring Systems ◽

Multiple Reactions ◽

Zinc Database ◽

Synthetic Accessibility ◽

Synthesis Planning ◽

Reaction Graphs ◽

Synthetic Routes ◽

The Relationship

<p>Ring systems in pharmaceuticals, agrochemicals and dyes are ubiquitous chemical motifs. Whilst the synthesis of common ring systems is well described, and novel ring systems can be readily computationally enumerated, the synthetic accessibility of unprecedented ring systems remains a challenge. ‘Ring Breaker’ enables the prediction of ring-forming reactions, for which we have demonstrated its utility on frequently found and unprecedented ring systems, in agreement with literature syntheses. We demonstrate its performance on a range of ring fragments from the ZINC database and highlight its potential for incorporation into computer aided synthesis planning tools. Additionally, we generate a multi-label dataset using bipartite reaction graphs on which we train ‘Ring Breaker’ to model the relationship between one ring fragment and the multiple reactions recorded for its synthesis in the dataset; we thereby overcome the single-label approaches previously used. These approaches to ring formation and retrosynthetic disconnection offer opportunities for chemists to explore and select more efficient syntheses/synthetic routes. </p>

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