Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

15 May 2022

Papers citing "Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets"

32 / 32 papers shown

Title
AI-guided Antibiotic Discovery Pipeline from Target Selection to Compound Identification Maximilian G. Schuh Joshua Hesse Stephan A. Sieber 58 1 0 15 Apr 2025
3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery Xiuyuan Hu Guoqing Liu Can Chen Yang Zhao Jun Wang Xue Liu 99 2 0 07 Feb 2025
MF-LAL: Drug Compound Generation Using Multi-Fidelity Latent Space Active Learning Peter Eckmann D. Wu G. Heinzelmann Michael K. Gilson Rose Yu AI4CE 78 0 0 15 Oct 2024
Guided Multi-objective Generative AI to Enhance Structure-based Drug Design Amit Kadan Kevin Ryczko Erika Lloyd A. Roitberg Takeshi Yamazaki 144 1 0 20 May 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 128 23 0 01 Mar 2024
A 3D Generative Model for Structure-Based Drug Design Shitong Luo Jiaqi Guan Jianzhu Ma Jian-wei Peng DiffM 134 186 0 20 Mar 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 188 318 0 07 Oct 2021
Equivariant Graph Neural Networks for 3D Macromolecular Structure Bowen Jing Stephan Eismann Pratham N. Soni R. Dror 52 101 0 07 Jun 2021
Vector Neurons: A General Framework for SO(3)-Equivariant Networks Congyue Deng Or Litany Yueqi Duan A. Poulenard Andrea Tagliasacchi Leonidas Guibas 3DPC 178 328 0 25 Apr 2021
Learning to design drug-like molecules in three-dimensional space using deep generative models Yibo Li Jianfeng Pei L. Lai DiffM 87 113 0 17 Apr 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 113 1,020 0 19 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 110 541 0 05 Feb 2021
Symmetry-Aware Actor-Critic for 3D Molecular Design G. Simm Robert Pinsler Gábor Csányi José Miguel Hernández-Lobato AI4CE 70 65 0 25 Nov 2020
Generating 3D Molecular Structures Conditional on a Receptor Binding Site with Deep Generative Models Tomohide Masuda Matthew Ragoza D. Koes DiffM 64 54 0 16 Oct 2020
Learning from Protein Structure with Geometric Vector Perceptrons Bowen Jing Stephan Eismann Patricia Suriana Raphael J. L. Townshend R. Dror GNN 3DV 69 488 0 03 Sep 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 153 696 0 18 Jun 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 124 879 0 06 Mar 2020
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 99 425 0 06 Jun 2019
Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt 123 209 0 02 Jun 2019
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 259 653 0 29 Nov 2018
Generating equilibrium molecules with deep neural networks Niklas W. A. Gebauer M. Gastegger Kristof T. Schütt BDL 53 38 0 26 Oct 2018
Molecular Hypergraph Grammar with its Application to Molecular Optimization Hiroshi Kajino 45 104 0 08 Sep 2018
3D Steerable CNNs: Learning Rotationally Equivariant Features in Volumetric Data Maurice Weiler Mario Geiger Max Welling Wouter Boomsma Taco S. Cohen 3DPC 113 506 0 06 Jul 2018
MolGAN: An implicit generative model for small molecular graphs Nicola De Cao Thomas Kipf GNN GAN 177 928 0 30 May 2018
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds Nathaniel Thomas Tess E. Smidt S. Kearnes Lusann Yang Li Li Kai Kohlhoff Patrick F. Riley 3DPC 95 977 0 22 Feb 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 352 1,369 0 12 Feb 2018
Toward Multimodal Image-to-Image Translation Jun-Yan Zhu Richard Y. Zhang Deepak Pathak Trevor Darrell Alexei A. Efros Oliver Wang Eli Shechtman 123 1,352 0 30 Nov 2017
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions Kristof T. Schütt Pieter-Jan Kindermans Huziel Enoc Sauceda Felix Stefan Chmiela A. Tkatchenko K. Müller 155 1,076 0 26 Jun 2017
Attention Is All You Need Ashish Vaswani Noam M. Shazeer Niki Parmar Jakob Uszkoreit Llion Jones Aidan Gomez Lukasz Kaiser Illia Polosukhin 3DV 722 132,199 0 12 Jun 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 171 2,939 0 07 Oct 2016
Group Equivariant Convolutional Networks Taco S. Cohen Max Welling BDL 171 1,941 0 24 Feb 2016
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 1.9K 150,260 0 22 Dec 2014