Figure 3. Druggability assessment methods. (IMAGE)
Caption
Figure 3. This figure illustrates the core mechanisms of druggability assessment methods. SiteMap scores potential druggable targets based on parameters such as pocket volume and hydrophobicity, using three core metrics: SiteScore, Dscore, and Size. WaterMap determines the likelihood of water molecules being displaced by ligands by analyzing the thermodynamic properties of water molecules on the protein surface. HydraMap performs hydration analysis by comparing the intrinsic potential energies of apo- and holo-proteins. Machine learning-based methods include feature engineering (which extracts structural and sequential features and interaction fingerprints) as well as deep learning models based on 3D-CNNs(three-dimensional convolutional neural networks) and GNNs(Graph Neural Networks).
Credit
Anqi Lin, Zhirou Zhang, Aimin Jiang, Kexin Li, Ying Shi, Hong Yang, Jian Zhang, Rongrong Liu, Yaxuan Wang, Antonino Glaviano, Quan Cheng, Bufu Tang, Zhengang Qiu, Peng Luo
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