| 摘要 |
The invention provides a method for establishing a high-throughput virtual screening system, which method comprises providing an initial database of molecular structures which comprise active compounds which exhibit a desired activity and inactive compounds which do not exhibit a desired activity calculating descriptor values for a plurality of descriptors for said compounds and selecting a set of descriptors, ADS, associated with compounds exhibiting said activity and a second set of descriptors, IDS, associated with compounds not exhibiting said activity, said second set of descriptors being different from said first set.
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