Subject: Free program release: predict the binding affinity

From: Arthur Wang <[email-masked]>
Date: Sat, 5 Dec 1998 14:15:31 -0800 (PST)

(Please forward this email to whom may concern)

Free program release:

SCORE: Predict the Binding Affinity of a Protein-Ligand Complex 
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SCORE is an empirical method developed for estimating the binding affinity
of a protein-ligand complex with known three-dimensional structure. It
uses a linear scoring function to describe the binding free energy, which
includes terms to account for van der Waals contact, metal-ligand bonding,
hydrogen bonding, hydrophobic effect, and deformational change upon the
binding process. The coefficients of each term are obtained by
multivariate regressional analysis of 170 protein-ligand complexes. The
scoring function reproduces the binding free energies of the whole
training set with a cross-validated deviation of only 6.3 kJ/mol. 

Although SCORE follows the pioneering idea of H.J.Bohm, it gives
considerably better result. It may be applied to screening the hits given
by database searching or ranking the results of de novo design programs.
An innovation of this method is the introduction of atomic binding score,
which allows the researcher to inspect and optimize the lead compound
rationally in a structure-based drug design procedure. 

For more details, you can come to: 

Renxiao Wang, Liang Liu, Luhua Lai, and Youqi Tang, "SCORE: A New
Empirical Method for Estimating the Binding Affinity of a Protein-Ligand
Complex", Journal of Molecular Modeling, 1998, 4, 379-394. 

The program, SCORE, is now released to the public. You can get it via WWW
or anonymous FTP to ftp.ipc.pku.edu.cn (162.105.177.12)
/pub/software/score/.  The electronic reprint of the paper is available by
contacting the following address. 

Best wishes,

Arthur

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_/   Renxiao Wang                     Doctoral Candidate      _/
_/   Molecular Design Laboratory                              _/
_/   Institute of Physical Chemistry, Peking University       _/
_/   Beijing 100871, P.R.China                                _/
_/                                                            _/ 
_/   E-mail: [email-masked]                            _/
_/   Tel: 86-10-62751490    Fax: 86-10-62751725               _/
_/   WWW: http://www.ipc.pku.edu.cn/~arthur/arthur.html       _/
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