Three-dimensional chemical structures

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). 

Clark DE, Willett P, Kenny PW. Pharmacophoric pattern matching in files of three-dimensional chemical structures use of smoothed bounded-distance matrices for the representation and searching of conformationally-fiexible molecules. J Mol Graph 1992 10 194-204. 

Bures, M. G., Searching Techniques for Databases of Three-Dimensional Chemical Structures, 21, 467. 

Thorner, D.A., Willett, P., Weight, P.M., and Taylor, R. Similarity searching in files of three-dimensional chemical structures Representation and searching of molecular electrostatic potentials using field-graphs./. Comput.-Aided Mol. Des. 1997, 3 3, 163-174. 

Handschuh, S., Wagener, M., and Gasteiger, J. (1998) Superposition of three-dimensional chemical structures allowing the conformational flexibility by a hybrid method../. Chem. Inf. Comput. Sci. 38, 220-232. 

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. 

Drawing the structure of a chemical compound is probably one of the first basic requirements of any chemist. It requires knowledge of the chemical composition of the structure to be drawn, an understanding of the type of bonding, and frequently a mental visualization of the arrangement of atoms (or ions). Once this has been assimilated it is not uncommon to draw a representation of the structure on paper. What is often lacking is the realization that the molecule should be represented in three dimensions. To some extent it is possible to represent a three-dimensional chemical structure on a piece of paper. Fig. 42.1 shows the structure of methane, CH4, where standard symbols e.g. the hatched hne, are used to imply a direction of the bond, and one that is different to, for example, the solid hne. This simple notation is commonly used to give a molecule the perception of three-dimensionality. 

Bath, P.A., Poirrette, A.R., Willett, P. and Allen, EH. (1994). Similarity Searching in Files of Three-Dimensional Chemical Structures Comparison of Fragment-Based Measures of Shape Similarity. J.Chem.InfComput.ScL, 34,141-147. 

Clark, D.E., Willett, P. and Kenny, P. (1992). Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures Use of Smoothed-Bounded Distance Matrices for the Representation and Searching of Conformationally-Flexible Molecules. J.MoLGraphics, 10,194-204. 

Willett, P., Processing of Three-Dimensional Chemical Structure Information Using Graph-Theoretical Techniques, Online Information 90, 115-127, 1990. 

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

Willett P. Searching for pharmacophoric patterns in databases of three-dimensional chemical structures. J Mol Recognit 1995 8 290-303. 

Schuffenhauer A, Gillet VJ, Willett P. Similarity searching in files of three-dimensional chemical structures analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors. J Chem Inf Comput Sci 2000 40 295-307. 

Searching Techniques for Databases of Three-Dimensional Chemical Structures... 

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