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Virtual library searchable for possible combinatorially derived product molecules having desired properties without the necessity of generating product structures
Virtual library searchable for possible combinatorially derived product molecules having desired properties without the necessity of generating product structures
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机译:虚拟库可搜索具有所需特性的可能的组合衍生产物分子,而无需生成产物结构
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摘要
The problem of how to select out of a large chemically accessible universe molecules representative of the diversity of that universe is resolved by the discovery of a method to validate molecular structural descriptors. Using the validated descriptors, optimally diverse subsets can be selected. In addition, from the universe, molecules with characteristics similar to a selected molecule can be identified. The validated descriptors also enable the generation of a huge virtual library of potential product molecules which could be formed by combinatorial arrangement of structural variations and cores. In this virtual library it is possible to search billions of possible product compounds in relatively short time frames.
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