FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation

FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation

29 March 2024

Lijun Wu

Papers citing "FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation"

18 / 18 papers shown

Title
Fast and Accurate Blind Flexible Docking Zizhuo Zhang Lijun Wu Kaiyuan Gao Jiangchao Yao Tao Qin Bo Han 56 0 0 20 Feb 2025
Group Ligands Docking to Protein Pockets Jiaqi Guan Jiahan Li Xiangxin Zhou Xingang Peng Sheng Wang Yunan Luo Jian-wei Peng Jianzhu Ma 87 1 0 28 Jan 2025
RapidDock: Unlocking Proteome-scale Molecular Docking Rafał Powalski Bazyli Klockiewicz Maciej Jaśkowski Bartosz Topolski Paweł Dąbrowski-Tumański Maciej Wiśniewski Łukasz Kuciński Piotr Miłoś Dariusz Plewczynski 44 0 0 16 Oct 2024
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking Jiaxian Yan Zaixi Zhang Jintao Zhu Kai Zhang Jianfeng Pei Qi Liu 43 2 0 15 Oct 2024
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking Jiaxian Yan Zaixin Zhang Kai Zhang Qi Liu 35 1 0 30 Nov 2023
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4 Microsoft Research AI4Science Microsoft Quantum LM&MA ELM 51 116 0 13 Nov 2023
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models Lihang Liu Shanzhuo Zhang Donglong He Xianbin Ye Jingbo Zhou ... Fan Wang Jingzhou He Liang Zheng Yonghui Li Xiaomin Fang AI4CE 53 9 0 21 Oct 2023
A Systematic Survey in Geometric Deep Learning for Structure-based Drug Design Zaixin Zhang Jiaxian Yan Qi Liu Enhong Chen Marinka Zitnik 66 1 0 20 Jun 2023
EquiPocket: an E(3)-Equivariant Geometric Graph Neural Network for Ligand Binding Site Prediction Yang Zhang Zhewei Wei Yefei Yuan Zhaohan Ding Wenbing Huang 56 18 0 23 Feb 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 194 437 0 04 Oct 2022
Training language models to follow instructions with human feedback Long Ouyang Jeff Wu Xu Jiang Diogo Almeida Carroll L. Wainwright ... Amanda Askell Peter Welinder Paul Christiano Jan Leike Ryan J. Lowe OSLM ALM 769 12,835 0 04 Mar 2022
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction Hannes Stärk O. Ganea L. Pattanaik Regina Barzilay Tommi Jaakkola 66 267 0 07 Feb 2022
Direct Molecular Conformation Generation Jinhua Zhu Yingce Xia Chang-Shu Liu Lijun Wu Shufang Xie ... Tao Qin Wen-gang Zhou Houqiang Li Haiguang Liu Tie-Yan Liu 57 42 0 03 Feb 2022
R-Drop: Regularized Dropout for Neural Networks Xiaobo Liang Lijun Wu Juntao Li Yue Wang Qi Meng Tao Qin Wei Chen Hao Fei Tie-Yan Liu 73 435 0 28 Jun 2021
Generative chemistry: drug discovery with deep learning generative models Yuemin Bian X. Xie AI4CE 82 95 0 20 Aug 2020
Protein-Ligand Scoring with Convolutional Neural Networks Matthew Ragoza Joshua E. Hochuli Elisa Idrobo Jocelyn Sunseri D. Koes 53 242 0 08 Dec 2016
Scheduled Sampling for Sequence Prediction with Recurrent Neural Networks Samy Bengio Oriol Vinyals Navdeep Jaitly Noam M. Shazeer 133 2,032 0 09 Jun 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 1.6K 149,842 0 22 Dec 2014