Implementation of commonsense reasoning in organic reaction prediction system CSB

Nowak, Grzegorz; Fic, Grzegorz

doi:10.1016/s0097-8485(97)00047-8

Cited by 6 publications

(7 citation statements)

References 7 publications

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“…Details of the CSB have been described elsewhere [11,12,13]; here, only its main features are given in relation to the applications. Actually the CSB system enables:…”

Section: Applications Of the Csbmentioning

confidence: 99%

“…• reaction generator library -describing different transformation schemes of reacting centers in substrate(s) -product(s) molecules [11], • common-sense base REACT -expert-prepared rules, describing reacting centers with structural environments and reaction conditions affecting their reactivity [12], • similar reaction library -computer-generated rules (generalized reaction descriptions) in the form of cause-consequence correlations [13], • database of organic reactions. …”

Section: Knowledge Acquisition In the Csbmentioning

confidence: 99%

“…The second set of candidates (11)(12)(13)(14), resulting from the reaction of precursor 6 with acetylacetone 3, is shown in Fig. 5.…”

Section: Multi-step Simulationmentioning

confidence: 99%

“…However, their practical utility is still not fully satisfied, but limited by low reliability or low creativity of generated reactions (which is a consequence of a compromise between two conflicting requirements: the generation of reliable reactions and the generation of new solutions). We attempt to solve this problem by the integration in the CSB system [11,12,13] of the logic-based generation of chemical reactions (capable to discover new knowledge) with the learning and knowledge processing tools utilizing information about known organic reactions. Recently we presented the newest version of the CSB extended by additional sources of knowledge, i.e., the similar reaction knowledge base and the real organic reaction database, to assist and guide the reaction generator.…”

Section: Introductionmentioning

confidence: 99%

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The application of the CSB to the prediction of single step reactions and reaction pathways

Nowak

Fic

2004

Open Chemistry

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Applications of the CSB (Common-Sense Builder) system for the logic-oriented and knowledge-assisted simulation of chemical reaction courses are described. We present the possibility of using the CSB for two ways of reaction simulation, i.e., as a multi-step process or as single step procedure. Results of the first simulation type are given to predict the course, and to model reaction mechanism. The second one is capable of complex chemical transformations such as multi-component and cascade reactions to generate structurally diverse products for combinatorial chemistry. In several experiments performed, we analyze the capabilities and limitations of the CSB modules and controlling tools for the examination and selective generation of solutions.

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“…Details of the CSB have been described elsewhere [11,12,13]; here, only its main features are given in relation to the applications. Actually the CSB system enables:…”

Section: Applications Of the Csbmentioning

confidence: 99%

Section: Knowledge Acquisition In the Csbmentioning

confidence: 99%

“…The second set of candidates (11)(12)(13)(14), resulting from the reaction of precursor 6 with acetylacetone 3, is shown in Fig. 5.…”

Section: Multi-step Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The application of the CSB to the prediction of single step reactions and reaction pathways

Nowak

Fic

2004

Open Chemistry

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“…Kovats retention indices [9], oil/water partition coefficient [10]) or their structure descriptors [1,11,12]. In our research, molecular structures of chemical compounds were treated as molecular graphs, where the nodes represent atoms and the edges represent chemical bonds and whose definition was presented elsewhere [13,14].…”

Section: Introductionmentioning

confidence: 99%

Analysis of the relationship between the structure and aromatic properties of chemical compounds

Dębska

Guzowska-Świder

2003

Anal Bioanal Chem

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This paper presents the results of research on the relationship between the structure and odour properties of a selection of chemical compounds. The research concerns five groups of esters, each with a different smell: almond, apricot, apple, pineapple and rose. The supposed relationship between the smell and certain selected attributes of each molecule was examined by various pattern recognition techniques using programs developed in the Department of Computer Chemistry at Rzeszów University of Technology.

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Discovery of Chemical Transformations with the Use of Machine Learning

Fic

Nowak

2004

Computational Science - ICCS 2004

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Abstract. Research activities in the computer reaction modeling and synthesis design have led to the development of a number of computer systems that are successively used as a research tools to study the organic synthesis problems. One of such systems is the CSB (Chemical Sense Builder), which combines four different logic-and knowledge-based models to generate possible structural modes of chemical conversions. In these paper we briefly discuss the architecture and specially the learning methods implemented in the CSB. They exploit different sources of knowledge and chemical reaction data for the classification, generalization, and derivation of rules in a form of the graph transformation schemes. Any transformation is general description of a collection of similar reactions from the reaction data base. Application of these learned rules in the course of reaction simulation enables us to predict -for a given set of reacting molecules -all possible reaction courses, having responses in real chemistry.

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Implementation of commonsense reasoning in organic reaction prediction system CSB

Cited by 6 publications

References 7 publications

The application of the CSB to the prediction of single step reactions and reaction pathways

The application of the CSB to the prediction of single step reactions and reaction pathways

Analysis of the relationship between the structure and aromatic properties of chemical compounds

Discovery of Chemical Transformations with the Use of Machine Learning

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