8-2 几何图神经网络在药物发现中的应用.pdf

1、?B?.?/?.?/?:?/?/.?CONTENTSCONTENTS3?1 1?2 23 3?01?PART?e?d?b?:?ea?Ic:?Q?V?2?-?:-?.?./?.2?.?0?.2?2?A?R?A?2?D?7F?0?4?26?1?26?26?26?https:/ to model 3D spatial structure of the complex effectively?-Molecular graph information should be preserved-Spatial position should be independent of cartesian coord

2、inatesyzxxyzRotationCoordinate system 1Coordinate system 2Inconsistent spatial information for model learning?How to model 3D spatial structure of the complex effectively?-Molecular graph information should be preserved-Spatial position should be independent of cartesian coordinatesyzxxyzRotationCoo

3、rdinate system 1Coordinate system 2Model should capture the relative spatial position in the complexDistance and Angle?Solutions-Equivariant neural networks-Tensor field networks:Rotation-and translation-equivariant neural networks for 3d point clouds,2018-Se(3)-transformers:3d roto-translation equi

4、variant attention networks,NeurIPS 2020,-E(n)equivariant graph neural networks,ICML 2021-Geometric encoded message passing-Schneta deep learning architecture for molecules and materials,JCP,2018-PhysNet:A neural network for predicting energies,forces,dipole moments,and partial charges,JCTCCE,2019-Di

5、mNet:Directional message passing for molecular graphs,ICLR 2020-Equivariance02?PART?3D?Virtual Screening Aiming to screen out the drugs which can bind with the target protein The process is time-consuming and requires expert knowledge The prediction of binding affinity can accelerate this processStr

6、ucture-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity“;KDD 2021?Protein-Ligand Binding Affinity Binding affinity is defined as the strength of the binding interaction between a protein(target)and a ligand(drug)It can be used to rank drug candidates in d