Supporting Figures.
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Figure A. Scatter plot of interaction score (I_sc) vs. ligand RMSD (L_rmsd) for the first 10 targets after 3x105 MC steps. All the panels have the same L_rmsd range of [0.30], and the same I_sc range of [-15.0 Rosetta score units]. For each target, the tested protocols are grouped together and the corresponding protocol is indicated in the score-axis label on the left side. The snapshot number is color-coded, with dark blue and dark red dots corresponding to decoys sampled at the beginning and towards the end of the sampling interval, respectively. Figure B. Same as Figure A in S1 File but for the docking searches up to 2x106 MC steps. Figure C. Same as Figure A in S1 File but for the docking refinement simulation with 107 MC steps. Figure D. Scatter plot of interaction score (I_sc) vs. ligand RMSD (L_rmsd) for the additional 10 targets with 3x105 MC steps. All the panels have the same L_rmsd range of [0.30], and the same I_sc range of [-15.0]. For each target, the tested protocols are grouped together and the corresponding protocol is indicated in the score-axis label on the left side. The snapshots number is color-coded, with dark blue and dark red dots corresponding to decoys sampled at the beginning and the end, respectively. Figure E. Same as Figure D in S1 File but for docking searches up to 2x106 MC steps. Figure F. Same as Figure D in S1 File but for docking searches with 107 MC steps. (PDF)
图A：针对前10个靶点，经3×10⁵次蒙特卡洛（Monte Carlo, MC）步数模拟后，绘制其相互作用得分（interaction score, I_sc）与配体均方根偏差（ligand RMSD, L_rmsd）的散点图。所有子图的L_rmsd取值范围均为[0.30]，I_sc取值范围均为[-15.0 Rosetta评分单位]。针对每个靶点，所测试的计算方案均已完成分组，对应的计算方案标注于左侧的得分轴标签中。快照编号采用颜色编码，深蓝色与深红色点分别对应采样区间起始阶段与临近结束阶段采样得到的诱饵构象。
图B：与S1文件中的图A一致，对应至多2×10⁶次蒙特卡洛步数的对接搜索模拟。
图C：与S1文件中的图A一致，对应10⁷次蒙特卡洛步数的对接精化模拟任务。
图D：针对额外10个靶点，经3×10⁵次蒙特卡洛步数模拟后，绘制其相互作用得分（interaction score, I_sc）与配体均方根偏差（ligand RMSD, L_rmsd）的散点图。所有子图的L_rmsd取值范围均为[0.30]，I_sc取值范围均为[-15.0]。针对每个靶点，所测试的计算方案均已完成分组，对应的计算方案标注于左侧的得分轴标签中。快照编号采用颜色编码，深蓝色与深红色点分别对应采样区间起始阶段与结束阶段采样得到的诱饵构象。
图E：与S1文件中的图D一致，对应至多2×10⁶次蒙特卡洛步数的对接搜索模拟。
图F：与S1文件中的图D一致，对应10⁷次蒙特卡洛步数的对接搜索任务。（PDF格式）
创建时间：
2015-12-03
