Chemical structure handling

P. WiUett, Three-Dimensional Chemical Structure Handling, John Wiley Sons, New York, 1991. 

P. Willett, Three-Dimensional Chemical Structure Handling Research Studies Press, Baldock (1991). 

The identification and evaluation of the similarity of chemical structures in an objective and quantitative way is one of goals of chemical structure handling by computer. Conventionally, the problem of structural similarity of chemical compounds has been solved by chemists in an essentially intuitive way based on visual perception. The methods discussed herein are different from conventional substructure search technique. As already stated, the problem of computer handling of chemical structures is not only of the utmost importance in attempts... 

Y. C. Martin and P. Willett, Eds., Designing Bioactive Molecules Three-Dimensional Techniques and Applications, American Chemical Society, Washington, TX/, 1998 P. Willett, Three-Dimensional Chemical Structure Handling, vol. 1, Wiley, New York, 1991. 

Bawden, D. (1983). Computerized Chemical Structure-Handling Techniques in Structure-Activity Studies and Molecular Property Prediction. J.Chem.lnf.Comput.Sci.,23,14-22. 

Bawden, D. (1983) Computerized chemical structure-handling techniques in structure-activity studies and molecular property prediction. J. Chem. Inf. Comput. Sci., 23, 14—22. 

Willett P (1991) Three-dimensional chemical structure handling. Research Studies Press, Taunton, UK, esp chap 1, p 1... 

Brown RD, Downs GM, Willett P, Cook APF. A hyperstructure model for chemical structure handling generation and atom-by-atom searching of hyperstructures. J Chem Inf Comput Sci 1992 32 522-531. 

R. D. Brown, G. M. Downs, G. Jones, and P. Willett, /. Chem. Inf. Comput. Set., 34, 47 (1994). Hyperstructure Model for Chemical Structure Handling Techniques for Substructure Searching. 

Our next major challenge was to integrate a chemical structure handling component into ABACUS. Our progress in using OSAC (Organic Structures Accessed by Computer) for this purpose is the principal subject of this paper. 

For Version 2 of ABACUS we needed a chemical structure handling system to add the following facilities to ABACUS. 

Most large companies are developing office automation systems, as an adjunct to their word processing capability, using local area networks for electronic mail. If they have a need for chemical structure handling within those facilities, in other words if they have chemical documents or reports which they want to send through an electronic mail system, the standard facility should be used and the chemical application software should fit within the standard facility. 

D Chemical Structure Handling, New York, August 28,1991. A Distance Geometry-Based Approach for Docking Conformationally Hexible Molecules from 2D or 3D-Chemical Databases. 

Barnard, J.M. Recent Developments in Chemical Structure Handling. Perspectives ir Information Management 1989,1, 133-168. 

Rasmussen, E.M. Willett, P. Wilson, T. Chemical Structure Handling Using th< Distributed Array Processor . In these Proceedings. 

CHEMICAL STRUCTURE HANDLING USING THE DISTRIBUTED ARRAY PROCESSOR... 

---