The transferable aspherical pseudoatom data bank, UBDB2018, is extended with over 130 new atom types present in small and biological molecules of great importance in biology and chemistry. UBDB2018 can be applied either as a source of aspherical atomic scattering factors in a standard X-ray experiment (d min ≃ 0.8 Å) instead of the independent atom model (IAM), and can therefore enhance the final crystal structure geometry and refinement parameters; or as a tool to reconstruct the molecular charge-density distribution and derive the electrostatic properties of chemical systems for which 3D structural data are available. The extended data bank has been extensively tested, with the focus being on the accuracy of the molecular electrostatic potential computed for important drug-like molecules, namely the HIV-1 protease inhibitors. The UBDB allows the reconstruction of the reference B3LYP/6-31G** potentials, with a root-mean-squared error of 0.015 e bohr−1 computed for entire potential grids which span values from ca 200 e bohr−1 to ca −0.1 e bohr−1 and encompass both the inside and outside regions of a molecule. UBDB2018 is shown to be applicable to enhancing the physical meaning of the molecular electrostatic potential descriptors used to construct predictive quantitative structure–activity relationship/quantitative structure–property relationship (QSAR/QSPR) models for drug discovery studies. In addition, it is suggested that electron structure factors computed from UBDB2018 may significantly improve the interpretation of electrostatic potential maps measured experimentally by means of electron diffraction or single-particle cryo-EM methods.

中文翻译：

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扩展可转移非球面赝原子数据库，用于结构-活性研究中分子静电势的比较

可转移的非球面伪原子数据库 UBDB2018 扩展了 130 多种新原子类型，这些原子类型存在于在生物学和化学中非常重要的小分子和生物分子中。UBDB2018 可以用作标准 X 射线实验中的非球面原子散射因子源（d 分钟≃ 0.8 Å) 代替独立原子模型 (IAM)，因此可以增强最终晶体结构的几何形状和细化参数；或者作为重建分子电荷密度分布并推导出可获得 3D 结构数据的化学系统静电特性的工具。扩展数据库已经过广泛测试，重点是为重要的药物分子（即 HIV-1 蛋白酶抑制剂）计算的分子静电势的准确性。UBDB 允许重建参考 B3LYP/6-31G** 电势，均方根误差为 0.015 e bohr−1计算跨越值的整个潜在网格加州200 玻尔−1到加州−0.1 e 玻尔−1并涵盖分子的内部和外部区域。UBDB2018被证明适用于增强分子静电势描述符的物理意义，该描述符用于构建药物发现研究的预测定量结构-活性关系/定量结构-性质关系（QSAR/QSPR）模型。此外，建议从 UBDB2018 计算出的电子结构因子可以显着改善通过电子衍射或单粒子冷冻电镜方法实验测量的静电势图的解释。