3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery

3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery

7 February 2025

Papers citing "3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery"

18 / 18 papers shown

Title
TransDiffSBDD: Causality-Aware Multi-Modal Structure-Based Drug Design Xiuyuan Hu Guoqing Liu Can Chen Yang Zhao Hao Zhang Xue Liu 76 2 0 26 Mar 2025
Deep Learning for Protein-Ligand Docking: Are We There Yet? Alex Morehead Nabin Giri Jian Liu Jianlin Cheng Jianlin Cheng OOD 64 6 0 23 May 2024
Design Editing for Offline Model-based Optimization Ye Yuan Youyuan Zhang Can Chen Haolun Wu Zixuan Li Jianmo Li James J. Clark Xue Liu 83 4 0 22 May 2024
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction Eric Alcaide Zhifeng Gao Guolin Ke Yaqi Li Linfeng Zhang Hang Zheng G. Zhou 20 6 0 20 May 2024
The Role of AI in Drug Discovery: Challenges, Opportunities, and Strategies Alexandre Blanco-Gonzalez Alfonso Cabezon Alejandro Seco-Gonzalez Daniel Conde-Torres Paula Antelo-Riveiro Ángel Piñeiro R. García‐Fandiño 32 261 0 08 Dec 2022
Structure-based Drug Design with Equivariant Diffusion Models Arne Schneuing Yuanqi Du Charles Harris Arian R. Jamasb Ilia Igashov ... Pietro Lio Carla P. Gomes Max Welling Michael M. Bronstein B. Correia DiffM 69 210 0 24 Oct 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets Xingang Peng Shitong Luo Jiaqi Guan Qi Xie Jian-wei Peng Jianzhu Ma 50 179 0 15 May 2022
Structure-aware Protein Self-supervised Learning Can Chen Jingbo Zhou Fan Wang Xue Liu Dejing Dou SSL 57 66 0 06 Apr 2022
EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction Hannes Stärk O. Ganea L. Pattanaik Regina Barzilay Tommi Jaakkola 64 265 0 07 Feb 2022
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction Zaixin Zhang Qi Liu Hao Wang Chengqiang Lu Chee-Kong Lee SSL AI4CE 63 253 0 03 Oct 2021
Geometric Deep Learning on Molecular Representations Kenneth Atz F. Grisoni G. Schneider AI4CE 63 296 0 26 Jul 2021
Guiding Deep Molecular Optimization with Genetic Exploration SungSoo Ahn Junsup Kim Hankook Lee Jinwoo Shin 58 73 0 04 Jul 2020
Language Models are Few-Shot Learners Tom B. Brown Benjamin Mann Nick Ryder Melanie Subbiah Jared Kaplan ... Christopher Berner Sam McCandlish Alec Radford Ilya Sutskever Dario Amodei BDL 500 41,106 0 28 May 2020
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction P. Schwaller Teodoro Laino John McGuinness A. Horváth Constantine Bekas A. Lee 91 730 0 06 Nov 2018
BERT: Pre-training of Deep Bidirectional Transformers for Language Understanding Jacob Devlin Ming-Wei Chang Kenton Lee Kristina Toutanova VLM SSL SSeg 961 93,936 0 11 Oct 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 267 895 0 07 Jun 2018
Molecular De Novo Design through Deep Reinforcement Learning Marcus Olivecrona T. Blaschke Ola Engkvist Hongming Chen BDL 97 1,003 0 25 Apr 2017
On Large-Batch Training for Deep Learning: Generalization Gap and Sharp Minima N. Keskar Dheevatsa Mudigere J. Nocedal M. Smelyanskiy P. T. P. Tang ODL 362 2,922 0 15 Sep 2016