Subject: Free program release: predict the binding affinity

From: Arthur Wang <[email-masked]>
Date: Fri, 11 Dec 1998 10:00:39 -0800 (PST)

<Please forward this email to whom may concern>

---------------------------------------------------------------
SCORE: Predict the Binding Affinity of a Protein-Ligand Complex 
---------------------------------------------------------------

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

_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
_/   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       _/
_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/