Route Designer: A Retrosynthetic Analysis Tool Utilizing Automated Retrosynthetic Rule Generation

By James Law, Z. Zsoldos, Anikó Simon, D. Reid, Yang Liu, Sing Yoong Khew, A. Peter Johnson, Sarah Major, R. A. Wade, H. Ando. 2009

207 citations recorded by the source corpus.

Subfields: Inorganic Chemistry, Molecular Biology, Organic Chemistry, Computational Chemistry & Drug Discovery

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Citations in the corpus

Planning chemical syntheses with deep neural networks and symbolic AI (2017, methodology): “[55, 56, 22] The general advantages and limitations of automatic rule extraction have been discussed in detail elsewhere.”
Computer‐aided synthesis design: 40 years on (2012, methodology): “In contrast to LHASA and SECS, the more recent ARChem (Route Designer) program 40 does not require generalized reaction transforms to be written in their entirety by skilled chemists using a special language.”
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (2017, methodology): “The templates are currently either hand-crafted by experts [7, 1, 16] or generated from reaction databases with heuristic algorithms [2, 11, 3].”
Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models (2017, methodology): “The rule extraction algorithm is adapted from Coley et al.’s implementation, 37 which was based on the algorithms described by Law et al. 20 and Bogevig et al. 52 For each atom-mapped reaction example in the training dataset, the reaction centers are extracted by identifying changes in connectivity…”
Modelling Chemical Reasoning to Predict Reactions (2016, methodology): “In comparison, a transformation rule-based expert system as proposed by Christ et al. 41 et al. 42 resulted in a 52.7% accuracy for this validation set.”
ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning (2012, background): “5,6 Other recent work in machine learning involves either narrowly scoped regioselectivity classi ﬁ cation problems 16 or classifying the “ formability ” of bonds to guide a retro-synthetic search.”