Computer-aided organic synthesis.

@article{Todd2005ComputeraidedOS,
  title={Computer-aided organic synthesis.},
  author={Matthew H. Todd},
  journal={Chemical Society reviews},
  year={2005},
  volume={34 3},
  pages={
          247-66
        }
}
  • M. Todd
  • Published 2005
  • Engineering, Medicine
  • Chemical Society reviews
It is tempting for those in the field of organic synthesis to liken the process of retrosynthesis to a game of chess. That the world chess champion was recently defeated by a computer leads us to think that perhaps new and powerful computing methods could be applied to synthetic problems. Here the analogy between synthesis and chess is outlined. Achievements in the 35-year history of computer-aided synthetic design are described, followed by some more recent developments. 

Figures and Topics from this paper

Computer-Assisted Synthetic Planning: The End of the Beginning.
TLDR
Bringing together the combination of modern computational power and algorithms from graph/network theory, chemical rules, and the elements of quantum mechanics, the machine can finally be "taught" how to plan syntheses of non-trivial organic molecules in a matter of seconds to minutes. Expand
quiral: a computer program for the synthesis of chiral molecules from sugars
Abstract The quiral computer program analyzes the 3D structure of a target organic molecule to find which sugar(s) can be used as a starting material for its synthesis. The program also proposesExpand
Computational planning of the synthesis of complex natural products
TLDR
Results indicate that expert-level automated synthetic planning is feasible, pending continued improvements to the reaction knowledge base and further code optimization, and a synthetic route-planning algorithm, augmented with causal relationships that allow it to strategize over multiple steps, can design complex natural-product syntheses that are indistinguishable from those designed by human experts. Expand
The Future of Retrosynthesis and Synthetic Planning: Algorithmic, Humanistic or the Interplay?
The practice of deploying and teaching retrosynthesis is on the cusp of considerable change, which in turn forces practitioners and educators to contemplate whether this impending change will advanceExpand
Computer‐aided synthesis design: 40 years on
TLDR
This review compares and contrasts the diverse approaches taken by selected programs in both the design and implementation of molecule feature perception and reaction rule representation, and it is argued that the progress achieved in this aspect paves the way to a deeper exploration of computer approaches to applying strategy and control in the synthesis problem. Expand
Planning chemical syntheses with deep neural networks and symbolic AI
TLDR
This work combines Monte Carlo tree search with an expansion policy network that guides the search, and a filter network to pre-select the most promising retrosynthetic steps that solve for almost twice as many molecules, thirty times faster than the traditional computer-aided search method. Expand
Computational chemistry strategies in natural product synthesis.
TLDR
Ten examples of computational techniques used in the synthesis of natural products are presented, and the unique perspectives afforded by these quantitative analyses are discussed. Expand
Computer-Assisted Retrosynthesis Based on Molecular Similarity
We demonstrate molecular similarity to be a surprisingly effective metric for proposing and ranking one-step retrosynthetic disconnections based on analogy to precedent reactions. The developedExpand
A Short Review of Chemical Reaction Database Systems, Computer‐Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility
  • W. Warr
  • Medicine, Computer Science
  • Molecular informatics
  • 2014
This article is the text for a pedagogical lecture to be given at the Strasbourg Summer School in Chemoinformatics in June 2104. It covers a very wide range of reaction topics including structure andExpand
Heuristic approach to organic chemistry
An important question in organic chemistry is how does a chemist synthesize chemicals in the most efficient way beginning with chemicals readily available. These problems are known as synthesisExpand
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 138 REFERENCES
Computer-assisted Synthesis
The state, problems, and prospects of the new field of computer-assisted chemistry, namely the design and search for new ways of synthesising organic compounds with the aid of a computerExpand
Computer-assisted analysis in organic synthesis.
TLDR
An interactive computer program is described which utilizes the general strategies of retrosynthetic analysis and an appropriate database to generate pathways of chemical intermediates for chemical synthesis of a particular target structure. Expand
Organic Synthesis in the Age of Computers
The computer affords four areas of interest to synthetic chemists: (1) storage and retrieval of information; (2) complex calculations of shape and reaction dynamics; (3) artificial intelligence (AI)Expand
Simulation and Evaluation of Chemical Synthesis - SECS: An Application of Artificial Intelligence Techniques
TLDR
SECS is an interactive program to assist a chemist in heuristically searching and evaluating the space of good synthetic pathways and develops synthetic plans using a logic-centered backward analysis from the target structure. Expand
Application of chemical transforms in EYNCHEMZ: a computer program for organic synthesis route discovery
TLDR
The aim of this study was to develop procedures for simultaneous multiple applications of a transform in either direction, using heuristic processes developed that mitigate the combinatorial explosion of redundant applications. Expand
Computer‐Assisted Planning of Organic Syntheses: The Second Generation of Programs
TLDR
In this article a system with a number of novel concepts is introduced and its capabilities are demonstrated with some practical examples, feeling that this field of synthesis planning is far from dead and continue research activities. Expand
Reaction Planning: Computer-Aided Discovery of a Novel Elimination Reaction
TLDR
Algorithms based on graph theory and implemented in a computer program have been used to search for unprecedented reactions and two reactions were found that were optimized by structural variation with the aid of quantum-chemical calculations. Expand
EROS A computer program for generating sequences of reactions
A computer program has been developed which automatically generates sequences of chemical reactions. As reactions are treated quite formally, all conceivable reactions are obtained irrespective ofExpand
Reaction Databases and Synthesis Planning-Combined Application and Synergetic Effects
  • R. Moll
  • Mathematics, Computer Science
  • J. Chem. Inf. Comput. Sci.
  • 1997
Reaction databases are recognized as very useful tools for the organic chemist, whereas computer-aided synthesis planning does not play the same role up to now. The reason for this, among others, isExpand
A New and Simple Approach to Chemical Complexity. Application to the Synthesis of Natural Products
TLDR
A new approach to describe the complexity of chemical structures is proposed, which derives from Whitlock's index and provides results paralleling those obtained with the mathematical Bertz index. Expand
...
1
2
3
4
5
...