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2403.20261
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FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation
29 March 2024
Ran Bi
Qizhi Pei
Jinhua Zhu
Kun He
Lijun Wu
Lijun Wu
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Papers citing
"FABind+: Enhancing Molecular Docking through Improved Pocket Prediction and Pose Generation"
20 / 20 papers shown
CWFBind: Geometry-Awareness for Fast and Accurate Protein-Ligand Docking
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The Docking Game: Loop Self-Play for Fast, Dynamic, and Accurate Prediction of Flexible Protein--Ligand Binding
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Jiebo Luo
146
1
0
07 Aug 2025
Fast and Accurate Blind Flexible Docking
International Conference on Learning Representations (ICLR), 2025
Zizhuo Zhang
Lijun Wu
Ran Bi
Jiangchao Yao
Tao Qin
Bo Han
436
2
0
20 Feb 2025
Group Ligands Docking to Protein Pockets
International Conference on Learning Representations (ICLR), 2025
Jiaqi Guan
Jiahan Li
Xiangxin Zhou
Xingang Peng
Sheng Wang
Yunan Luo
Jian-wei Peng
Jianzhu Ma
257
2
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
233
0
0
16 Oct 2024
DeltaDock: A Unified Framework for Accurate, Efficient, and Physically Reliable Molecular Docking
Neural Information Processing Systems (NeurIPS), 2024
Jiaxian Yan
Zaixi Zhang
Jintao Zhu
Kai Zhang
Jianfeng Pei
Qi Liu
244
6
0
15 Oct 2024
Multi-scale Iterative Refinement towards Robust and Versatile Molecular Docking
Jiaxian Yan
Zaixin Zhang
Kai Zhang
Qi Liu
220
1
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30 Nov 2023
The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4
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390
169
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13 Nov 2023
Pre-Training on Large-Scale Generated Docking Conformations with HelixDock to Unlock the Potential of Protein-ligand Structure Prediction Models
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Shanzhuo Zhang
Donglong He
Xianbin Ye
Jingbo Zhou
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Fan Wang
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21 Oct 2023
A Systematic Survey in Geometric Deep Learning for Structure-based Drug Design
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505
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20 Jun 2023
EquiPocket: an E(3)-Equivariant Geometric Graph Neural Network for Ligand Binding Site Prediction
International Conference on Machine Learning (ICML), 2023
Yang Zhang
Zhewei Wei
Yefei Yuan
Zhaohan Ding
Wenbing Huang
377
36
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23 Feb 2023
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
International Conference on Learning Representations (ICLR), 2022
Gabriele Corso
Hannes Stärk
Bowen Jing
Regina Barzilay
Tommi Jaakkola
DiffM
623
688
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04 Oct 2022
Training language models to follow instructions with human feedback
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EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction
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Hannes Stärk
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Regina Barzilay
Tommi Jaakkola
600
354
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07 Feb 2022
Direct Molecular Conformation Generation
Jinhua Zhu
Ziheng Lu
Yu Xie
Lijun Wu
Shufang Xie
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Tao Qin
Wen-gang Zhou
Houqiang Li
Haiguang Liu
Tie-Yan Liu
299
52
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03 Feb 2022
R-Drop: Regularized Dropout for Neural Networks
Neural Information Processing Systems (NeurIPS), 2021
Xiaobo Liang
Lijun Wu
Juntao Li
Yue Wang
Qi Meng
Tao Qin
Wei Chen
Hao Fei
Tie-Yan Liu
429
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28 Jun 2021
Generative chemistry: drug discovery with deep learning generative models
Yuemin Bian
X. Xie
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410
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20 Aug 2020
Protein-Ligand Scoring with Convolutional Neural Networks
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Joshua E. Hochuli
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220
285
0
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Scheduled Sampling for Sequence Prediction with Recurrent Neural Networks
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