The discovery of organic synthetic routes by computer

Gelernter, Herbert; Sridharan, N. S.; Hart, A. J.; Yen, Shou-Chian; Fowler, Frank W.; Shue, Ho‐Jane

doi:10.1007/3-540-06333-1_20

Cited by 25 publications

(14 citation statements)

References 7 publications

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“…CASD had been taken up as a challenge from the very beginning of chemoinformatics. [7] Several research groups had embarked on the task of designing a CASD system: Ugi, [36] Gelernter, [37] Hendrickson, [38] Gasteiger, [39,40] Funatsu. [41] Although many interesting results were obtained none of the systems came into widespread use.…”

Section: Reaction Prediction and Computer-assisted Synthesis Design (mentioning

confidence: 99%

Chemistry in Times of Artificial Intelligence

Gasteiger

2020

ChemPhysChem

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Chemists have to a large extent gained their knowledge by doing experiments and thus gather data. By putting various data together and then analyzing them, chemists have fostered their understanding of chemistry. Since the 1960s, computer methods have been developed to perform this process from data to information to knowledge. Simultaneously, methods were developed for assisting chemists in solving their fundamental questions such as the prediction of chemical, physical, or biological properties, the design of organic syntheses, and the elucidation of the structure of molecules. This eventually led to a discipline of its own: chemoinformatics. Chemoinformatics has found important applications in the fields of drug discovery, analytical chemistry, organic chemistry, agrichemical research, food science, regulatory science, material science, and process control. From its inception, chemoinformatics has utilized methods from artificial intelligence, an approach that has recently gained more momentum.

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Section: Reaction Prediction and Computer-assisted Synthesis Design (mentioning

confidence: 99%

Chemistry in Times of Artificial Intelligence

Gasteiger

2020

ChemPhysChem

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“…Various techniques have been developed for reaction pathway synthesis. The earlier work in the 1970's was reviewed by Agnihotri and Motard6 and Nishida et al7 Proposed techniques in that period included matrix synthesis approach,8 symbol triangle approach,9 retrosynthesis approach,10, 11 minimum Gibbs free energy approach,12 and geometry synthesis approach 13. The approach using Gibbs free energy was further developed in the 1980's 6, 14, 15.…”

Section: Literature Reviewmentioning

confidence: 99%

Process synthesis and optimization of biorefinery configurations

2011

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Recently, there has been a growing interest in the development of cost‐effective technologies for the production of biofuels. A common approach to biofuel research is to invent or improve a biochemical or thermochemical conversion step. Subsequently, other conversion and separation steps are added to form a complete biorefinery flowsheet. Because this approach is structured around a specific conversion step, it may limit the possibilities of configuring optimal and innovative biorefineries. This article proposes a novel and systematic two‐stage approach to the synthesis and optimization of biorefinery configurations, given available feedstocks and desired products. In the synthesis stage, a systems‐based approach is developed to create a methodical way for synthesizing integrated biorefineries. This method is referred to as “forward‐backward” approach. It involves forward synthesis of biomass to possible intermediates and reverse synthesis starting with the desired products and identifying necessary species and pathways leading to them. In the optimization stage, Bellman's principle of optimality is applied to decompose the optimization problem into subproblems in which an optimal policy of available technologies is determined for every conversion step. An optimization formulation is utilized to determine the optimal configuration based on screening and connecting the optimal policies and generating the biorefinery flowsheet. A case study of alcohol‐producing pathways from lignocellulosic biomass is solved to demonstrate the merits of the proposed approach. © 2011 American Institute of Chemical Engineers AIChE J, 2012

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“…In 1969 Corey and Wipke presented their seminal work on the first steps in the development of a synthesis design system. [13] Nearly simultaneously several other groups such as Ugi and coworkers, [14] Hendrickson [15], and Gelernter [16] reported on their work on CASD systems. Later also at Toyohashi work on a CASD system was initiated.…”

Section: Computer-assisted Synthesis Design (Casd)mentioning

confidence: 99%

Chemoinformatics – An Important Scientific Discipline

Gasteiger¹,

Funatsu²

2006

J. Comput. Chem. Jpn.

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Chemoinformatics is the application of informatics methods to solve chemical problems. Although this term was introduced only a few years ago, this field has a long history with its roots going back more than 40 years. These different origins have now merged into a discipline of its own that is full of activities. All areas of chemistry from analytical chemistry to drug design can benefit from chemoinformatics methods. And there are still many challenging chemical problems waiting for solutions through the further development of chemoinformatics.

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The discovery of organic synthetic routes by computer

Cited by 25 publications

References 7 publications

Chemistry in Times of Artificial Intelligence

Chemistry in Times of Artificial Intelligence

Process synthesis and optimization of biorefinery configurations

Chemoinformatics – An Important Scientific Discipline

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