Subject: Summary Part 2: metrics of molecular diversity

From: "Dimitris Agrafiotis" <[email-masked]>
Date: Thu, 23 Feb 1995 10:41:26 -0500

There were two more replies to my posting regarding metrics for molecular
diversity that I did not include in my previous message. One is attached,
and the other was unfortunately not saved. It was sent by James Wikel
from Lilly Research Labs. Maybe he's kind enough to repost his message to
the net. Sorry for the inconvenience.

Ciao,

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Date: Mon, 9 Jan 95 08:04:57 +0100
From: [email-masked] (Robert Bywater)
Message-Id: <[email-masked]>
To: dimitris
Status: OR

Dear Dr. Agrafiotis

You might wish to include the method of shape descriptors in your search for
methods of studying molecular diversity in multidimensional physicochemical
space.

I am presently writing ( one or two more ) articles on this subject ( see the
references to find what has already been published.

You might also wish to consult a book, shortly to be published: " Molecular
Similarity
and Reactivity: from Quantum Chemistry to Phenomenonolgical Approaches " R.
Carbo, Ed.
Kluwer Verlag 1994/5 where you will find articles on essentially all aspects of
this subject. Call me back if you have any specific enquiries.

Robert Bywater

\item Leicester S.E., Finney J.L., and Bywater R.P., Description of molecular
surface shape using Fourier descriptors. J. Mol. Graph. (~1988~) {\bf 6}
104-108.
\item Leicester S.E., Finney J.L. and Bywater R.P., A quantitative
representation of molecular surface shape  i) Theory and development of the
method. {\em J. Math. Chem.} (~accepted for publication 1994~)
\item Leicester S.E., Finney J.L. and Bywater R.P., A quantitative
representation of molecular surface shape ii) Protein classification using
Fourier descriptors and classical scaling. {\em J. Math. Chem.} (~accepted for
publication 1994~)
\item Max N.L. and Getzoff E.D. Spherical harmonic molecular surfaces.
{\em IEEE Computer Graphics and Applications} (~1988~) {\ 8} 42-50.
\end{itemize}

                     ******************************
                     *                            *
                     *      Robert Bywater        *
                     *                            *
                     *  Biostructure Department   *
                     *      NOVO NORDISK A/S      *
                     *                            *
                     *    email [email-masked]       *
                     *   fax :: +45 4442 1400     *
                     ******************************

-- 
Dimitris K. Agrafiotis, PhD             | e-mail: [email-masked]
3-Dimensional Pharmaceuticals, Inc.     | tel:    (215) 222-8950
3700 Market Street                      | fax:    (215) 222-8960
Philadelphia, PA 19104