ON THE USE OF LUDI TO SEARCH THE FINE CHEMICALS DIRECTORY FOR LIGANDS OF PROTEINS OF KNOWN 3-DIMENSIONAL STRUCTURE
ON THE USE OF LUDI TO SEARCH THE FINE CHEMICALS DIRECTORY FOR LIGANDS OF PROTEINS OF KNOWN 3-DIMENSIONAL STRUCTURE
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DOI：
10.1007/bf00123669
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发表时间：
1994-10-01
影响因子：
3.5
通讯作者：
BOHM, HJ
中科院分区：
文献类型：
--
作者：
BOHM, HJ
结果表明，计算机程序 LUDI 可用于搜索三维结构的大型数据库，以寻找具有已知 3D 结构的蛋白质的推定配体。例如，精细化学品目录中大约 30 000 个小分子（少于 40 个原子和 0-2 个可旋转键）的子集已被用于寻找四种不同蛋白质（胰蛋白酶、链霉亲和素、嘌呤核苷磷酸化酶和 HIV 蛋白酶）的可能新型配体。对于胰蛋白酶和链霉亲和素，已知配体或已知配体的子结构被检索为得分最高的命中。此外，在所有考虑的案例中都发现了许多新的有趣结构。因此，如果目标蛋白的 3D 结构已知，该方法有望从 3D 数据库中自动检索蛋白配体。
It is shown that the computer program LUDI can be used to search large databases of three-dimensional structures for putative ligands of proteins with known 3D structure. As an example, a subset of approximate to 30 000 small molecules (with less than 40 atoms and 0-2 rotatable bonds) from the Fine Chemicals Directory has been used in the search for possible novel ligands for four different proteins (trypsin, streptavidin, purine nucleoside phosphorylase and HIV protease). For trypsin and streptavidin, known ligands or substructures of known ligands are retrieved as top-scoring hits. In addition, a number of new interesting structures are found in all considered cases. Therefore, the method holds promise to retrieve automatically protein ligands from a 3D database if the 3D structure of the target protein is known.