Database Organization and Searching with E-State Indices

Abstract The electrotopological state (E-State) and its extension, the atom-type E-State, is presented as a representation of atom and molecular fragment structure useful for chemical database organization and management. An approach to database organization, using substituted esters and benzene derivatives as examples, reveals the descriptive power of the E-State paradigm. With a database, organized on the basis of structural relationships as described here, it is possible to search for similar molecular structures with potential for comparable activity. The searches using the atom-type E-State indices are demonstrated with several examples.

[1]  Johnz Willett.  Similarity and Clustering in Chemical Information Systems , 1987 .

[2]  Yvonne C. Martin,et al.  Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection , 1996, J. Chem. Inf. Comput. Sci..

[3]  Wendy A. Warr,et al.  Chemical Structures , 1988 .

[4]  M. S. Lajiness,et al.  Molecular similarity-based methods for selecting compounds for screening , 1990 .

[5]  Jesús Vicente de Julián-Ortiz,et al.  Topological Approach to Drug Design , 1995, J. Chem. Inf. Comput. Sci..

[6]  Peter C. Jurs.  Similarity and clustering in chemical information systems, by Peter Willett, research studies press, Letchworth, Hertfordshire, England, 230 + xii pp, $54.95, (1987) , 1988 .

[7]  Peter Willett,et al.  Three-dimensional chemical structure handling , 1991 .

[8]  L. Hall,et al.  The E-state in database analysis: the PCBs as an example , 1999 .

[9]  L. Hall,et al.  Molecular Structure Description: The Electrotopological State , 1999 .

[10]  L. H. Hall and L.B. Kier.  Molecular Connectivity Chi Indices for Database Analysis and Structure-Property Modeling , 2000 .

[11]  P. Willett.  Chemical Structure Handling , 2000 .

[12]  Lemont B. Kier,et al.  Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information , 1995, J. Chem. Inf. Comput. Sci..

[13]  Marvin Johnson,et al.  Concepts and applications of molecular similarity , 1990 .

[14]  Lemont B. Kier,et al.  The electrotopological state: structure information at the atomic level for molecular graphs , 1991, J. Chem. Inf. Comput. Sci..