Subject: Re: CCL:Conformation representation

From: Szilveszter Juhos <[email-masked]>
Date: Fri, 25 Jan 2002 16:03:16 +0000 (GMT)

Dear CCL Members,

Here are the references I've collected (though not all the papers are yet
here so I can not proove their usefulness) about 3D conformation:

Ash, S.; Cline, M. A.; Homer, R. W.; Hurst, T.; Smith, G. B. SYBYL Line
Notation (SLN): a versatile language for chemical structure
representation. J. Chem. Inf. Comput. Sci. 1997, 37 71-79.

Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, and Tadashi Nakata;
Novel Canonical Coding Method for Representation of Three-Dimensional
Structures, Journal of Chemical Information and Computer Sciences; 2000;
40(3); 622-630.

Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, and Tadashi Nakata;
Representation of Molecular Configurations by CAST Coding Method,
Journal of Chemical Information and Computer Sciences; 2001; 41(5);
1106-1112.

J. H. Schuur, P. Selzer, J. Gasteiger J. The Coding of the
Three-dimensional Structure of Molecules by Molecular Transforms and Its
Application to Structure - Spectra Correlations and Studies of Biological
Activity, Chem. Inf. Comput. Sci., 36, 334-344 (1996)

Bravi, G.; Gancia, E.; Zaliani, A. MS-WHIM, New 3D Theoretical Descriptors
Derived from Molecular Surface Properties: A Comparative 3D QSAR Study in
A Series of Steroids. Computer-aided Mol. Design 1997, 11. 79-?

R.Todeschini and P.Gramatica, "3D-modelling and prediction by WHIM
descriptors. Part 5. Theory development and Chemical Meaning of
WHIM Descriptors", Quant. Struct.-Act. Relat. 16, 113-119 (1997)

Valentin Steinhauer; Chemical Information in 3D Space, Journal of Chemical
Information and Computer Sciences; 1996; 36(5);

http://www.daylight.com/meetings/mug98/Yang/lenguas/tdt.html and the CIF
format was also mentioned although I think other format(s) will be more
appropiate for me.

With the help of Quoc-Tuan Do, Deepak, Joao Aires de Sousa, Edward
Griffiths and  Andrea Zaliani (hoping not leaving anybody out). Thanks for
the replies, now I just have to read myself through all the papers.

Szilva