Literature DB >> 1757507

A method for automatic generation of novel chemical structures and its potential applications to drug discovery.

R Nilakantan1, N Bauman, R Venkataraghavan.   

Abstract

A novel method for generation of chemical structures of potential pharmaceutical interest is presented. Structures are generated by random combination of known fragments and selected by statistical topological techniques. The power of the method lies in the great profusion of candidates generated together with the extremely high selectivity imposed by the techniques of selection.

Mesh：

Year:  1991        PMID： 1757507     DOI： 10.1021/ci00004a016

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  3 in total

1.  A fast and efficient method for 2D and 3D molecular shape description.

Authors:  G W Bemis; I D Kuntz
Journal:  J Comput Aided Mol Des       Date:  1992-12       Impact factor: 3.686

Review 2.  Current methods for site-directed structure generation.

Authors:  R A Lewis; A R Leach
Journal:  J Comput Aided Mol Des       Date:  1994-08       Impact factor: 3.686

3.  Extending the trend vector: the trend matrix and sample-based partial least squares.

Authors:  R P Sheridan; R B Nachbar; B L Bush
Journal:  J Comput Aided Mol Des       Date:  1994-06       Impact factor: 3.686
  3 in total

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