| 摘要 |
<p>The present invention is directed to production of a molecule having a predetermined property. In accordance with one embodiment, a library of initial candidate molecules that are at least somewhat dissimilar to a chosen target molecule or 'targetshape' is generated. Variants of the initial candidates are generated and screened to identify intermediate candidates from among those variants that are either more or less similar to the targetshape. Data mining techniques such as neural networks are used to extract information about the molecule structures and shapes which lead to the desired activity. Molecular data bases may be screened for candidates matching the preferred shape description or molecules matching the preferred shape description may be synthesized. The process may be iterated by generating variants of the intermediate candidates and screening these variants to identify molecules futher more or less similar to the targetshape.</p> |
