git clone https://github.com/gcorso/DiffDock.git To set up an appropriate environment, navigate to the root of the repository and run the following commands: conda env create --file environment.yml conda activate diffdock Seeconda documentationfor more information. ...
https://github.com/gcorso/diffdock; https://mp.weixin.qq.com/s/1CbH4b1LQOBNrIJMKysijQ DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking:https://arxiv.org/abs/2210.01776
DiffDock在已知的对接任务中取得了38%的成功率,对比最先进的深度学习模型(20%)和基于搜索的方法(23%)成功率有较大提升,同时速度也有3-12倍提升。对于被折叠的复合物结构,此前各种方法最大仅达到10.4%的对接成功率,而DiffDock仍达到了21.7%的成功率水平。 diffdock的安装 按照官方给出的安装步骤进行 GitHub - s...
python -m train --run_name small_score_model --test_sigma_intervals --esm_embeddings_path data/esm2_3billion_embeddings.pt --cache_path data/cache --log_dir workdir --lr 1e-3 --tr_sigma_min 0.1 --tr_sigma_max 15 --rot_sigma_min 0.03 --rot_sigma_max 1.55 --tor_sigma_min 0.0...
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代码:github.com/gcorso/DiffDock/ 二. 模型 本文的模型概览如图1所示,该模型以单独的配体和蛋白质作为输入结构。随机采样的初始对接位姿在平移、旋转和扭转自由度上反向扩散去噪。被采样的对接位姿按信心模型,产生一系列预测和信心评分,并按照评分排序,获得最终预测。
项目地址github.com/ketatam/Diff INTRODUCTION 导言 蛋白质通过与其他生物分子(如其他蛋白质、核酸或小分子)相互作用来实现其各种生物学功能。这些相互作用的存在与否在一定程度上取决于参与物体的几何和化学互补性。因此,了解单个蛋白质如何形成复合物对于理解蛋白质活性至关重要。在这项工作中,我们专注于刚性蛋白质-...
v1.1.3 What's Changed fix issue with different sequences and order@gcorso Set any nans/infs in model scores to a small value@jsilter fix a typo by@deepsatflowin#222 Addinitfiles to all python modules by@burn-in-soulin#236 Upated docker commands instructions in README.md by@julio...
git clone https://github.com/gcorso/DiffDock.git Create a new environment with all required packages using`environment.yml`. While in the project directory run: conda env create Activate the environment conda activate diffdock If you want to install the packages yourself in case something does ...
git clone https://github.com/gcorso/DiffDock.git To set up an appropriate environment, navigate to the root of the repository and run the following commands: conda create --file environment.yml conda activate diffdock ### Docking Prediction @@ -84,6 +93,14 @@ And you are ready to ...