Chemical knowledge-based approaches

DEREK for Windows is a computer-based application that uses a knowledge base approach to predict toxic hazards (including carcinogenicity) of chemicals. It is developed by Lhasa Limited (http //www.lhasalimited.org/index.php cat=221 owner=220 sub cat=221), with SAR contribution from members. The cancer module contains alerts describing structural features associated with carcinogenicity. Each alert is supported by comment, references, and examples describing the evidence on which it has been based. 

Bamicki, S.D., J.R. Fair, 1990, Separation System Synthesis A knowledge based approach 1. Liquid Mixture Separations, Ind. Eng. Chem. Res., 29,431-439 Bamicki, S.D., J.R. Fair, 1992, Separation System Synthesis A knowledge based approach 2. GasA apour mixtures, Ind. Eng. Chem. Res., 31, 1679-1694 Bamicki S. D., J. J. Siirola, 1997, Separation system synthesis, in Kirk-Othmer Encyclopedia of Chemical Technology, 4 edition, vol. 21, 923-962 Crowl, D., J. F. Louvar, 1989, Chemical Process Safety Fundamentals with Applications, Prentice Hall,... 

Bamicki, S.D., Separation System Synthesis A Knowledge-Based Approach, Ph.D. dissertation. Dept, of Chemical Engineering, University of Texas at Austin (1991). 

Given the X-ray structural information of the lead compound 9b, we extensively used structure-based design technologies to identify the most promising polar substituent in the 5-position of the pyrazolone. Initially, we analyzed the CatA binding pocket in detail using the knowledge-based approach Super-Star [43]. SuperStar proposes hot spots for the placement of chemical... 

Chu CM, Alsberg BK (2010) A knowledge-based approach for screening chemical structures within de novo molecular evolution. J Chemom 24 9... 

Despite the drawbacks of chemical-fixation based procedures [21,24], most of our current knowledge on biological ultrastnicture relies on this approach. In contrast to cryopreparative procedures, chemical fixation does not require special skills and instrumentation. 

Ramanathan, P, S. Kannan, and J.F. Davis, Use Knowledge-Based-System Programming Toolkits to Improve Plant Trouhleshooting, Chemical Engineeiing Piogiess, June 1993, 75-84. (Expert system approach)... 

The practical utility of the target-structure-based approach in the design of chemical libraries is still limited because of the requirement of quality crystallographic data, detailed knowledge of the ligand binding mode, and... 

Savchuk NP, Balakin KV. Data mining approaches for enhancement of knowledge-based content of de novo chemical libraries. In Alvarez H, Shoichet B, editors, Virtual screening in drug discovery. New York CRC Press, 2005. p. 121-49. 

Knowledge-based methods are those based on the application of certain rules to describe the metabolism. These rules could be defined as chemical reactions relating structure and biotransformations to predict the metabolic fate of a query chemical structure, as in the Meteor approach [26], or alternatively they could be obtained by fragment analysis of a metabolic database as performed in the SPORCalc (Substrate Product Occurrence Ratio Calculator) system [27]. 

The case study from chapter 7 is concerned with the design and improvement of chemically-active ship bottom paints known as antifouling paints. A hybrid experiment-model based approach is employed here. Experiments and use of expert knowledge are employed to identify product alternatives, whose evaluation in terms of performance as a marine biofouling protector is verified through a model-based approach. 

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