发明名称 |
System, method, and computer program product for at least partially automatically generating chemical compounds with desired properties from a list of potential chemical compounds to synthesize |
摘要 |
A computer based, iterative process for generating chemical entities with defined physical chemical and/or bioactive properties. During each iteration of the process, (1) a directed diversity chemical library is robotically generated in accordance with robotic synthesis instructions; (2) the compounds in the directed diversity chemical library are analyzed to identify compounds with the desired properties; (3) structure-property data are used to select compounds to be synthesized in the next iteration; and (4) new robotic synthesis instructions are automatically generated to control the synthesis of the directed diversity chemical library for the next iteration. |
申请公布号 |
US5901069(A) |
申请公布日期 |
1999.05.04 |
申请号 |
US19970904737 |
申请日期 |
1997.08.01 |
申请人 |
3-DIMENSIONAL PHARMACEUTICALS, INC. |
发明人 |
AGRAFIOTIS, DIMITRIS K.;BONE, ROGER F.;SALEMME, FRANCIS R.;SOLL, RICHARD M. |
分类号 |
A61K38/55;A61P7/02;B01J19/00;C07B61/00;C07K1/04;C40B30/02;C40B40/10;C40B50/02;C40B50/08;G06F17/50;G06F19/00;(IPC1-7):G06F17/50 |
主分类号 |
A61K38/55 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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