Computer-aided organic synthesis.

By M. Todd. 2005

145 citations recorded by the source corpus.

Subfields: Biomedical Engineering, Computational Theory and Mathematics, Molecular Biology, Computational Chemistry & Drug Discovery

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In Biomedical Engineering

In Computational Theory and Mathematics

In Molecular Biology

In Computational Chemistry & Drug Discovery

Citations in the corpus

Planning chemical syntheses with deep neural networks and symbolic AI (2017, background): “[12, 4, 13–15] Despite 60 years of research and industrial-scale backing, attempts to formalize chemistry by manual encoding by experts have not convinced synthetic chemists.”
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (2017, background): “The empirical approach is particularly limiting for the goal of automatically designing efficient reaction sequences that produce specific target molecule(s), a problem known as chemical retrosynthesis [17, 18].”
Computer‐aided synthesis design: 40 years on (2012, background): “Todd 17 gives a good recent overview of the whole ﬁeld including retrosynthetic and synthetic planning programs, reaction prediction programs (CAMEO 18 ), and starting material selection programs (CHIRON 19 , 20 and SST 21 ).”
Computer-Assisted Retrosynthesis Based on Molecular Similarity (2017, unknown): “5 In this program, the goal is to mimic the implicit strategy contained within the reactions in a knowledge base.”
ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine Learning (2012, methodology): “The state of the art in reaction prediction is reviewed in the work of Todd 4 and Kayala et al.; 2 however, we brie ﬂ y outline the three major poles around which e ﬀ orts have revolved.”
The future of molecular dynamics simulations in drug discovery (2011, background): “Devising robust, multi-dimensional optimization processes capable of handling enormous numbers of candidate ligands—search tree pruning must be apt, not too soon, not too late—will present signiﬁcant challenges to extending existing computational synthetic methods [88].”