Uni-Dock教程:上手体验「1600 ×」加速的分子对接计算

分子对接与 Uni-Dock

分子对接(Docking)方法在药物早期设计阶段的虚拟筛选中具有重要应用,但是随着化学分子库的急速增长,传统的分子对接已经难以在合理成本下处理千万级、亿级数据库的虚拟筛选工作[1]。

2023年6月13日,Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening [2] 作为封面文章在 Journal of Chemical Theory and Computation 上发布。

Uni-Dock 通过充分利用 GPU 并行计算性能和显存空间,结合细致的流程设计调优,在保持计算精度的前提下,在NVIDIA V100 GPU上实现了对比 AutoDock Vina 单核计算超 1600 倍的加速比率,是其他 GPU 加速的分子对接引擎的 10 倍以上,以 0.1s/ligand 的分子对接效率,仅花费不到 12 小时就能完成超 3820 万分子数据库的虚拟筛选工作。更多研究细节,可查看

这是package.json的代码 { "name": "Molly", "version": "1.0.0", "scripts": { "dev:app": "uni -p app", "dev:app-android": "uni -p app-android", "dev:app-ios": "uni -p app-ios", "dev:custom": "uni -p", "dev:h5": "uni", "dev:h5:ssr": "uni --ssr", "dev:mp-alipay": "uni -p mp-alipay", "dev:mp-baidu": "uni -p mp-baidu", "dev:mp-kuaishou": "uni -p mp-kuaishou", "dev:mp-lark": "uni -p mp-lark", "dev:mp-qq": "uni -p mp-qq", "dev:mp-toutiao": "uni -p mp-toutiao", "dev:mp-weixin": "uni -p mp-weixin", "dev:quickapp-webview": "uni -p quickapp-webview", "dev:quickapp-webview-huawei": "uni -p quickapp-webview-huawei", "dev:quickapp-webview-union": "uni -p quickapp-webview-union", "build:app": "uni build -p app", "build:app-android": "uni build -p app-android", "build:app-ios": "uni build -p app-ios", "build:custom": "uni build -p", "build:h5": "uni build", "build:h5:ssr": "uni build --ssr", "build:mp-alipay": "uni build -p mp-alipay", "build:mp-baidu": "uni build -p mp-baidu", "build:mp-kuaishou": "uni build -p mp-kuaishou", "build:mp-lark": "uni build -p mp-lark", "build:mp-qq": "uni build -p mp-qq", "build:mp-toutiao": "uni build -p mp-toutiao", "build:mp-weixin": "uni build -p mp-weixin", "build:quickapp-webview": "uni build -p quickapp-webview", "build:quickapp-webview-huawei": "uni build -p quickapp-webview-huawei", "build:quickapp-webview-union": "uni build -p quickapp-webview-union", "type-check": "vue-tsc --noEmit" }, "dependencies": { "@dcloudio/uni-app": "3.0.0-3090820231124001", "@dcloudio/uni-app-plus": "3.0.0-3090820231124001", "@dcloudio/uni-components": "3.0.0-3090820231124001", "@dcloudio/uni-h5": "3.0.0-3090820231124001", "@dcloudio/uni-mp-alipay": "3.0.0-3090820231124001", "@dcloudio/uni-mp-baidu": "3.0.0-3090820231124001", "@dcloudio/uni-mp-jd": "3.0.0-3090820231124001", "@dcloudio/uni-mp-kuaishou": "3.0.0-3090820231124001", "@dcloudio/uni-mp-lark": "3.0.0-3090820231124001", "@dcloudio/uni-mp-qq": "3.0.0-3090820231124001", "@dcloudio/uni-mp-toutiao": "3.0.0-3090820231124001", "@dcloudio/uni-mp-weixin": "3.0.0-3090820231124001", "@dcloudio/uni-mp-xhs": "3.0.0-3090820231124001", "@dcloudio/uni-quickapp-webview": "3.0.0-3090820231124001", "@dcloudio/uni-ui": "^1.5.5", "@types/underscore": "^1.11.4", "barcode": "^0.1.0", "bignumber.js": "^9.1.1", "dayjs": "^1.11.11", "install": "^0.13.0", "miniprogram-api-typings": "^3.12.0", "npm": "^9.5.0", "pinia": "~2.0.30", "qrcode": "^1.5.3", "qrcode-base64": "^1.0.1", "qrcode.vue": "^3.4.1", "trtc-wx-sdk": "^1.1.4", "umtrack-wx": "^2.8.0", "underscore": "^1.13.6", "vue": "3.2.47", "vue-i18n": "9.8.0", "weapp-qrcode": "^1.0.0" }, "devDependencies": { "@dcloudio/types": "3.4.3", "@dcloudio/uni-automator": "3.0.0-3090820231124001", "@dcloudio/uni-cli-shared": "3.0.0-3090820231124001", "@dcloudio/uni-stacktracey": "3.0.0-3090820231124001", "@dcloudio/vite-plugin-uni": "3.0.0-3090820231124001", "@dcloudio/uni-app-harmony":"3.0.0-4050620250312001", "@types/barcode": "^0.0.33", "@types/qrcode": "^1.5.5", "@vue/runtime-core": "3.4.21", "@vue/tsconfig": "^0.1.3", "sass": "^1.58.0", "sass-loader": "^13.2.0", "typescript": "^4.9.4", "vite": "4.0.3", "vue-tsc": "^1.0.24" } }
最新发布
08-23
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