从模型角度来看,我们可以从图2中观察到筛选能力排名如下:KarmaDock FF > KarmaDock Raw > KarmaDock Aligned > Glide SP > Surflex > LeDock > Gold ChemPLP > AutoDock Vina > TankBind> TansformerCPI。根据这个排名可以得出四个结论:(1)力场优化可提高KarmaDock 的筛选能力,而RDkit-构象对齐会降低Karma D...
从模型角度来看,我们可以从图2中观察到筛选能力排名如下:KarmaDock FF > KarmaDock Raw > KarmaDock Aligned > Glide SP > Surflex > LeDock > Gold ChemPLP > AutoDock Vina > TankBind> TansformerCPI。根据这个排名可以得出四个结论:(1)力场优化可提高KarmaDock 的筛选能力,而RDkit-构象对齐会降低Karma D...
git clone https://github.com/schrojunzhang/KarmaDock.git install karmadock_env you can install the env via yaml file cd KarmaDock conda env create -f karmadock_env.yaml or you can download the conda-packed file, and then unzip it in ${anaconda install dir}/anaconda3/envs. ${anacon...
Ligand docking is one of the core technologies in structure-based virtual screening for drug discovery. However, conventional docking tools and existing deep learning tools may suffer from limited performance in terms of speed, pose quality and binding affinity accuracy. Here we propose KarmaDock, a...
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