分子对接方法及系统

• Format: Patent
• Language: Chinese
• Published: 08.04.2022
• Subjects: INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

本发明提供了一种分子对接方法及系统，其中，在该分子对接方法中包括：CPU处理端读入作为受体的静态分子结构及作为配体的动态分子结构，分别进行预处理得到网格数据后传送至GPU运算端；GPU运算端接收到受体和配体的网格数据，分别进行傅里叶变换得到频域数据后进行点积操作得到复合物频域数据；GPU运算端根据得到的复合物频域数据计算得到匹配因子并将其传送至CPU处理端；CPU处理端根据接收到的匹配因子得到预设数量的最佳对接位置，实现受体和配体的对接操作。其充分利用了GPU运算端的高浮点运算能力，大大减少了分子对接过程中的运行成本，加速分子对接的运行速度，提高资源的利用效率。 The invention provides a method for and a system of docking molecules, wherein, the method for docking molecules includes: inputting the structure of static molecules, the recipient and the structureof dynamic molecules, the ligand through the handling end of CPU; transferring the network data after being pretreated respectively to the computing end of CPU; receiving the network data of the recipient and the ligand by the computing end of CPU; after obtaining frequency-domain data, implementing N dot T to get complex frequency-domain data; working out and obtaining match factors from the complex frequency-domain data in the computing end of CPU; transferring the match factors to the handling end of CPU; according to the match fac