DeepScaffold: a comprehensive tool for scaffold-based de novo drug
discovery using deep learning

DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning

20 August 2019

Papers citing "DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning"

18 / 18 papers shown

Title
A Reinforcement Learning-Driven Transformer GAN for Molecular Generation Chen Li Huidong Tang Ye Zhu Yoshihiro Yamanishi AI4CE 41 0 0 17 Mar 2025
Towards Fast Graph Generation via Autoregressive Noisy Filtration Modeling Markus Krimmel Jenna Wiens Karsten M. Borgwardt Dexiong Chen 91 0 0 04 Feb 2025
Fragment-Masked Diffusion for Molecular Optimization Kun Li Xiantao Cai Jia Wu Shirui Pan Huiting Xu Bo Du Wenbin Hu 38 0 0 17 Aug 2024
A Survey of Decomposition-Based Evolutionary Multi-Objective Optimization: Part I-Past and Future Ke Li 26 0 0 22 Apr 2024
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design Jiaqi Guan Xiangxin Zhou Yuwei Yang Yu Bao Jian-wei Peng Jianzhu Ma Qiang Liu Liang Wang Quanquan Gu 32 68 0 26 Feb 2024
MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker Joints Mogan Gim Jueon Park Soyon Park Sanghoon Lee Seungheun Baek Junhyun Lee Ngoc-Quang Nguyen Jaewoo Kang AI4CE 22 0 0 30 Jan 2024
Are VAEs Bad at Reconstructing Molecular Graphs? Hagen Muenkler Hubert Misztela Michał Pikusa Marwin H. S. Segler Nadine Schneider Krzysztof Maziarz DRL 25 2 0 04 May 2023
A Comprehensive Survey on Deep Graph Representation Learning Wei Ju Zheng Fang Yiyang Gu Zequn Liu Qingqing Long ... Jingyang Yuan Yusheng Zhao Yifan Wang Xiao Luo Ming Zhang GNN AI4TS 46 141 0 11 Apr 2023
3D Molecular Generation via Virtual Dynamics Shuqi Lu Lin Yao X. Chen Hang Zheng Di He Guolin Ke DiffM 24 7 0 12 Feb 2023
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 45 20 0 12 Sep 2022
G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training Zaiyun Lin Shiqiu Yin Lei Shi Wenbiao Zhou Yingsheng J. Zhang 23 8 0 19 Apr 2022
C5T5: Controllable Generation of Organic Molecules with Transformers D. Rothchild Alex Tamkin Julie H. Yu Ujval Misra Joseph E. Gonzalez 44 29 0 23 Aug 2021
Decomposition Multi-Objective Evolutionary Optimization: From State-of-the-Art to Future Opportunities Ke Li 19 9 0 21 Aug 2021
Learning to design drug-like molecules in three-dimensional space using deep generative models Yibo Li Jianfeng Pei L. Lai DiffM 35 111 0 17 Apr 2021
Learning to Extend Molecular Scaffolds with Structural Motifs Krzysztof Maziarz Henry Jackson-Flux Pashmina Cameron F. Sirockin Nadine Schneider N. Stiefl Marwin H. S. Segler Marc Brockschmidt AI4CE 21 69 0 05 Mar 2021
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective R. P. Joshi Neeraj Kumar 16 2 0 10 Feb 2021
Scaffold-constrained molecular generation Maxime Langevin H. Minoux M. Levesque M. Bianciotto 15 45 0 15 Sep 2020
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,338 0 12 Feb 2018