The performance of a noninteractive synthesis program

Takahashi, Motoichi; Dogane, I.; Yoshida, M.; Yamachika, Hiroshi; Takabatake, Tetsuhiko

doi:10.1021/ci00068a015

Cited by 11 publications

(4 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…15,16,22 While some of these systems do provide the capability of noninteractive execution, the combinatorial complexity of the synthesis problem has often restricted their application to relatively straightforward cases. Where systems have been designedspecificallytofunctionwithoutuserintervention, 7,[23][24][25][26][27][28] heuristics are employed to direct the retrosynthetic analysis (i.e., limit the combinatorial nature of the problem) to "optimal" paths.…”

Section: Introductionmentioning

confidence: 99%

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

Law

Zsoldos

Simon

et al. 2009

J. Chem. Inf. Model.

221

211

View full text Add to dashboard Cite

Route Designer, version 1.0, is a new retrosynthetic analysis package that generates complete synthetic routes for target molecules starting from readily available starting materials. Rules describing retrosynthetic transformations are automatically generated from reaction databases, which ensure that the rules can be easily updated to reflect the latest reaction literature. These rules are used to carry out an exhaustive retrosynthetic analysis of the target molecule, in which heuristics are used to mitigate the combinatorial explosion. Proposed routes are prioritized by an empirical rating algorithm to present a diverse profile of the most promising solutions. The program runs on a server with a web-based user interface. An overview of the system is presented together with examples that illustrate Route Designer's utility.

show abstract

Section: Introductionmentioning

confidence: 99%

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

Law

Zsoldos

Simon

et al. 2009

J. Chem. Inf. Model.

221

211

View full text Add to dashboard Cite

show abstract

“…Moll has commented on the problem of deriving numerical measures for the utility of reactions, and Jorgensen et al, for example, have discussed mechanistic and heuristic approaches. The synthesis planning system at Sumitomo Chemical Company uses a set of limiting criteria to control the growth of the synthetic tree, such as the number of steps in a sequence, restrictions on the breaking of specific bonds, a requirement that the starting material should be one of a set in a given database, etc.…”

Section: Numerical Evaluationmentioning

confidence: 99%

Using New Reasoning Technology in Chemical Information Systems

Judson¹,

Fox

Krause

1996

J. Chem. Inf. Comput. Sci.

View full text Add to dashboard Cite

Unreliability of numerical data causes difficulties in computer systems for decision-making, risk assessment, and similar activities. Much human judgment is non-numerical and able to make useful evaluations of alternatives under uncertainty. The Logic of Argumentation (LA) offers a basis for computerized support of decision-making in the absence of numerical data, and it is being used in a project on carcinogenic risk assessment, StAR. There are potential applications of LA in other artificial intelligence systems in chemistry, such as for synthesis planning.

show abstract

“…While other search-based synthesis-discovery programs can be run noninteractively, all of these (as described in the literature) have been restricted to bounded ordered depth-first search. Bersohn introduces a number of sophisticated chemistry-derived heuristics to limit the growth of the problem space, and these have enabled his system (called SYNSUP-MB) to find some interesting solutions to some interesting problems, 9 but bounded ordered depth-first search can become extremely inefficient if the search guidance function is not perfect.…”

Section: Introductionmentioning

confidence: 99%

Distributed Heuristic Synthesis Search

Krebsbach

Gelernter

Sieburth

1998

J. Chem. Inf. Comput. Sci.

View full text Add to dashboard Cite

The Stony Brook SYNCHEM program, a well-established intelligent problem-solving system for synthesis route discovery, recently has been upgraded to execute in a network of multiprocessor workstations under both Linda tuple space and PVM message passing protocols. We describe the implementation and report experimental results. In addition, we discuss the effect of parallelizing SYNCHEM's search algorithm on the global best-first heuristic exploration of the synthesis problem space. Though reasonably wide-ranging and inclusive, sequential exploration exhibits a pronounced depth-first flavor. Parallelization introduces a countervailing breadth-first tendency that alters the region of the problem space explored by the search engine with mixed consequences, the positive clearly outweighing the negative.

show abstract

The performance of a noninteractive synthesis program

Cited by 11 publications

References 1 publication

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

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

Using New Reasoning Technology in Chemical Information Systems

Distributed Heuristic Synthesis Search

Contact Info

Product

Resources

About