Foscato Marco, Occhipinti Giovanni, Venkatraman Vishwesh, Alsberg Bjørn K, Jensen Vidar R
Department of Chemistry, University of Bergen , Allégaten 41, N-5007 Bergen, Norway.
J Chem Inf Model. 2014 Mar 24;54(3):767-80. doi: 10.1021/ci4007497. Epub 2014 Mar 3.
A method for the automated generation of realistic, synthetically accessible transition metal and organometallic complexes is described. Computational tools were designed to generate molecular fragments, preferably harvested from libraries of existing, stable compounds, to be used as building blocks for the construction of new molecules. These fragments are enriched with information about the number and type of possible connections to other fragments and are stored in library files. When connecting fragments in the subsequent building process, compatibility matrices, which define the connection rules between fragments, are used to delineate organometallic fragment spaces from which molecules can be generated in an automated fashion. The approach is flexible and allows ample structural variation at the same time as the combination of known fragments is easily restrained to avoid generation of exotic and unrealistic substructures and molecules. The method was tested in the generation of ruthenium complexes, with a given coordination environment, which can serve as candidates in catalyst development. The results demonstrate that molecules generated with the described method do not contain exotic arrangements of atoms and are by far more realistic than those obtained by the application of valence rules alone.
描述了一种自动生成逼真的、可通过合成获得的过渡金属和有机金属配合物的方法。设计了计算工具来生成分子片段，这些片段最好从现有的稳定化合物库中获取，用作构建新分子的构建块。这些片段富含关于与其他片段可能连接的数量和类型的信息，并存储在库文件中。在后续构建过程中连接片段时，使用定义片段之间连接规则的兼容性矩阵来描绘有机金属片段空间，从而可以自动生成分子。该方法灵活，在容易限制已知片段组合以避免生成奇异和不现实的子结构及分子的同时，允许充分的结构变化。该方法在具有给定配位环境的钌配合物生成中进行了测试，这些配合物可作为催化剂开发的候选物。结果表明，用所述方法生成的分子不包含奇异的原子排列，并且远比仅应用价键规则获得的分子更逼真。
