PIGNet: A physics-informed deep learning model toward generalized drug-target interaction predictions

22 August 2020

Papers citing "PIGNet: A physics-informed deep learning model toward generalized drug-target interaction predictions"

26 / 26 papers shown

Title
Preferential Multi-Objective Bayesian Optimization for Drug Discovery Tai Dang Long-Hung Pham Sang T. Truong Ari Glenn Wendy Nguyen Edward A. Pham Jeffrey S. Glenn Sanmi Koyejo Thang Luong 69 0 0 21 Mar 2025
QuickBind: A Light-Weight And Interpretable Molecular Docking Model Wojtek Treyde Seohyun Chris Kim N. Bouatta Mohammed AlQuraishi 30 0 0 21 Oct 2024
Binding Affinity Prediction: From Conventional to Machine Learning-Based Approaches Xuefeng Liu Songhao Jiang Xiaotian Duan Archit Vasan Chong Liu ... Heng Ma Thomas Brettin Fangfang Xia Ian Foster Rick L. Stevens AI4CE 34 0 0 30 Sep 2024
SPIN: SE(3)-Invariant Physics Informed Network for Binding Affinity Prediction Seungyeon Choi Sangmin Seo Sanghyun Park 32 0 0 10 Jul 2024
DualBind: A Dual-Loss Framework for Protein-Ligand Binding Affinity Prediction Meng Liu Saee Paliwal 23 0 0 11 Jun 2024
A Cross-Field Fusion Strategy for Drug-Target Interaction Prediction Hongzhi Zhang Xiuwen Gong Shirui Pan Jia Wu Bo Du Wenbin Hu 26 3 0 23 May 2024
Protein-ligand binding representation learning from fine-grained interactions Shikun Feng Minghao Li Yinjun Jia Wei-Ying Ma Yanyan Lan SSL AI4CE 24 8 0 09 Nov 2023
PGraphDTA: Improving Drug Target Interaction Prediction using Protein Language Models and Contact Maps Rakesh Bal Yijia Xiao Wei Wang 14 3 0 06 Oct 2023
Improved prediction of ligand-protein binding affinities by meta-modeling Ho-Joon Lee Prashant S. Emani Mark B. Gerstein 31 0 0 05 Oct 2023
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling Seonghwan Seo Woo Youn Kim 18 4 0 01 Oct 2023
DiffDTM: A conditional structure-free framework for bioactive molecules generation targeted for dual proteins Lei Huang Zheng Yuan Huihui Yan Rong Sheng Linjing Liu ... Nanjun Chen Fei Huang Songfang Huang Ka-Chun Wong Yaoyun Zhang 25 0 0 24 Jun 2023
A Systematic Survey in Geometric Deep Learning for Structure-based Drug Design Zaixin Zhang Jiaxian Yan Qi Liu Enhong Chen Marinka Zitnik 42 1 0 20 Jun 2023
Multi-task Bioassay Pre-training for Protein-ligand Binding Affinity Prediction Jiaxian Yan Zhaofeng Ye Ziyi Yang Chengqiang Lu Shengyu Zhang Qi Liu J. Qiu 40 11 0 08 Jun 2023
GeoTMI:Predicting quantum chemical property with easy-to-obtain geometry via positional denoising Hyeonsu Kim Jeheon Woo Seonghwan Kim Seokhyun Moon Jun Hyeong Kim Woo Youn Kim AI4CE 42 6 0 28 Mar 2023
Unsupervised Protein-Ligand Binding Energy Prediction via Neural Euler's Rotation Equation Wengong Jin Siranush Sarkizova Xun Chen N. Hacohen Caroline Uhler 29 20 0 25 Jan 2023
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform J. Mailoa Zhaofeng Ye J. Qiu Chang-Yu Hsieh Shengyu Zhang 30 3 0 03 Jan 2023
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model Jinho Chang Jong Chul Ye AI4CE 22 30 0 19 Nov 2022
Structure-based drug design with geometric deep learning Clemens Isert Kenneth Atz G. Schneider 53 104 0 19 Oct 2022
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 142 412 0 04 Oct 2022
Multimodal learning with graphs Yasha Ektefaie George Dasoulas Ayush Noori Maha Farhat Marinka Zitnik 51 83 0 07 Sep 2022
SS-GNN: A Simple-Structured Graph Neural Network for Affinity Prediction Shuke Zhang Yan Jin Tianmeng Liu Qi Wang Zhaohui Zhang Shuliang Zhao Bo Shan 33 32 0 25 May 2022
Associative Learning Mechanism for Drug-Target Interaction Prediction Zhiqin Zhu Zheng Yao Guanqiu Qi Neal Mazur Baisheng Cong OOD 14 30 0 24 May 2022
High Performance of Gradient Boosting in Binding Affinity Prediction Dmitrii Gavrilev Nurlybek Amangeldiuly Sergei Ivanov Evgeny Burnaev AI4CE 33 2 0 14 May 2022
Learning Physics-Consistent Particle Interactions Zhichao Han David S. Kammer Olga Fink 21 7 0 01 Feb 2022
Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes Ryan-Rhys Griffiths Jake L. Greenfield Aditya R. Thawani Arian R. Jamasb Henry B. Moss Anthony Bourached Penelope Jones William McCorkindale Alexander A. Aldrick Matthew J. Fuchter Alpha A. Lee 30 13 0 28 Jun 2020
Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning Y. Gal Zoubin Ghahramani UQCV BDL 285 9,145 0 06 Jun 2015