An Intelligent Data Analysis System for Biological Macromolecule Crystallography

被引：0

作者：

Sun, Hao-Kai ^{[1
]}

Hu, Yu ^{[1
]}

Geng, Zhi ^{[2
]}

Gao, Zengqiang ^{[2
]}

Zhang, Xin ^{[3
,4
]}

Ding, Wei ^{[3
]}

机构：

[1] Chinese Acad Sci, Inst High Energy Phys, Ctr Comp, Beijing, Peoples R China

[2] Chinese Acad Sci, Inst High Energy Phys, Multidisciplinary Res Div, Beijing, Peoples R China

[3] Chinese Acad Sci, Inst Phys, CAS Key Lab Soft Matter Phys, Beijing, Peoples R China

[4] Univ Hong Kong, Sch Biomed Sci, Li Ka Shing Fac Med, Pokfulam, Hong Kong, Peoples R China

来源：

26TH INTERNATIONAL CONFERENCE ON COMPUTING IN HIGH ENERGY AND NUCLEAR PHYSICS, CHEP 2023 | 2024年 / 295卷

关键词：

RAY-DIFFRACTION DATA; SOFTWARE;

D O I：

10.1051/epjconf/202429505001

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In this work, we design and implement a user-friendly, AIempowered, auto-pipelining data analysis system for biological macromolecule crystallography. It consists of four modules, (1) data reduction that generates reference reflection files from X-ray diffraction images, (2) structure prediction via database-querying or AlphaFold/OpenFold real-time prediction, (3) molecular replacement and (4) module building and refinement. This data analysis system, currently at Work-In-Progress stage, is based on and developed for High Energy Photon Source initially, aiming at automatic, intelligent, and high-efficiency software and will be open-source for academic research.

引用

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