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xttide

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[资源] 【求助】OMEGA for drug design (OpenEye)

OMEGA was designed for use with the large libraries required for computer-aided drug design. It generates multi-conformer structure databases with high speed and reliability.

OMEGA performs rapid conformational expansion of drug-like molecules, yielding a throughput of tens of thousands of compounds per day per processor.

OMEGA is very effective at reproducing bioactive conformations [1], and provides an optimal balance between speed and performance when used on large compound databases [2].

OMEGA conformational databases can be used as input to a variety of applications including docking engines (FRED), shape comparison tools (ROCS) and pharmacophore perception algorithms.

OMEGA's knowledge-based approach produces databases of comparable quality to much more computationally expensive methods [3].

The Xray crystal structure of Lipitor in its active conformation (green) overlaid by an OMEGA
conformation which reproduces the active conformation to within 0.75 Angstrom rmsd.

Features

Very rapid (1-2 sec/molecule), systematic and rule-based conformer search
Converts from 1D or 2D to 3D using distance bounds methods
Diverse ensemble selection based on RMS distance and strain energy
User-configurable search resolution
Automatic superposition of structural features
Distributed processing via PVM for most Unix platforms

找到了两个下载链接,但我下不了。请能下的帮忙下载一下。
http://www.sdrjw.com/Soft/ShowSoft.asp?SoftID=4484

http://0daycheck.eastgame.net/0day/archives/80922_OMEG.html

[ Last edited by zdhlover on 2009-12-14 at 13:49 ]

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