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by theophrastus
2689 days ago
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This is exactly why I typically have all sorts of prior rejection criterion to trim down my (relatively humble) set of 17 million trial molecules. I don't have a proper cluster like you-all do. So,'beggars' need to do the easy rejections early (e.g. >12 rotatable bonds? 11 H-bond donors? partition coefficient of 7.3? therefore no further consideration is needed) ADME before an expensive docking. |
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