SCORING W/ SOLVATION CORRECTION

溶剂化是一个长期存在的问题 药物设计。我们已经实现了广义出生(GB)模型来 码头。GB模型在计算量和计算量之间提供了很好的平衡 解决方案计算的速度和准确性。我们已经推导出了一个 计算结合能的公式。提高计算量 速度，蛋白质对筛选的贡献是预先计算的， 存储在网格上。配基位置的精炼是必要的 优化配体与受体之间的非键相互作用。 我们实施的GB算法在每个方向上花费约10秒 Silicon Graphics Indigo2工作站。溶剂化评分可以是 用作对接后数据库的筛选。已经测试了两个系统： 二氢叶酸还原酶(4dfr)和胰酶。我们的结果显示很好 与电流力场计算结果相比有较大改进 得分。已经使用了计算机图形学实验室的设施 用于分子图形显示。

Solvation has been a long standing problem for structure-based drug design. We have implemented the generalized-Born (GB) model to DOCK. The GB model provides a good balance between computational speed and accuracy in solvationcalculations. We have derived a formula to calculate the binding energy. To improve the computational speed, the protein contribution to screening is pre-calculated and stored on a grid. The refinement of the ligand position is necessary to optimize the non-bonded interactions between ligand and receptor. Our implemented GB algorithm takes ~10 second per orientation on a Silicon Graphics Indigo2 workstation. The solvation scoring can be used as a post-DOCK database screening. Two systems have been tested: Dihydrofolate Reductase (4dfr), and trypsin. Our results show good improvement as compared with the results from current force field scoring. The Computer Graphics Laboratory facilities have been used for molecular graphic displays.