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【求助】OMEGA for drug design (OpenEye)
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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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