| DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning Y Li, J Hu, Y Wang, J Zhou, L Zhang, Z Liu Journal of chemical information and modeling 60 (1), 77-91, 2019 | 129 | 2019 |
| Graph-based generative models for de Novo drug design X Xia, J Hu, Y Wang, L Zhang, Z Liu Drug Discovery Today: Technologies 32, 45-53, 2019 | 51 | 2019 |
| Multistage screening reveals 3-substituted indolin-2-one derivatives as novel and isoform-selective c-Jun N-terminal kinase 3 (JNK3) inhibitors: implications to drug discovery … X Dou, H Huang, Y Li, L Jiang, Y Wang, H Jin, N Jiao, L Zhang, L Zhang, ... Journal of Medicinal Chemistry 62 (14), 6645-6664, 2019 | 50 | 2019 |
| Discovery of new GSK-3β inhibitors through structure-based virtual screening X Dou, L Jiang, Y Wang, H Jin, Z Liu, L Zhang Bioorganic & medicinal chemistry letters 28 (2), 160-166, 2018 | 23 | 2018 |
| Discovery of novel glycogen synthase kinase-3α inhibitors: Structure-based virtual screening, preliminary SAR and biological evaluation for treatment of acute myeloid leukemia Y Wang, X Dou, L Jiang, H Jin, L Zhang, L Zhang, Z Liu European Journal of Medicinal Chemistry 171, 221-234, 2019 | 22 | 2019 |
| Discovery of acylphloroglucinol-based meroterpenoid enantiomers as KSHV inhibitors from Hypericum japonicum L Hu, Y Liu, Y Wang, Z Wang, J Huang, Y Xue, J Liu, Z Liu, Y Chen, ... RSC advances 8 (43), 24101-24109, 2018 | 19 | 2018 |
| TF3P: three-dimensional force fields fingerprint learned by deep capsular network Y Wang, J Hu, J Lai, Y Li, H Jin, L Zhang, LR Zhang, Z Liu Journal of chemical information and modeling 60 (6), 2754-2765, 2020 | 16 | 2020 |
| Privileged Scaffold Analysis of Natural Products with Deep Learning‐based Indication Prediction Model J Lai, J Hu, Y Wang, X Zhou, Y Li, L Zhang, Z Liu Molecular informatics 39 (11), 2000057, 2020 | 15 | 2020 |
| Discovery of fused heterocyclic carboxamide derivatives as novel α7-nAChR agonists: Synthesis, preliminary SAR and biological evaluation Y Xue, X He, T Yang, Y Wang, Z Liu, G Zhang, Y Wang, K Wang, L Zhang, ... European Journal of Medicinal Chemistry 182, 111618, 2019 | 10 | 2019 |
| Current Trends and Challenges in Drug-Likeness Prediction: Are They Generalizable and Interpretable? W Zhu, Y Wang, Y Niu, L Zhang, Z Liu Health Data Science 3, 0098, 2023 | 9 | 2023 |
| AIScaffold: A web-based tool for scaffold diversification using deep learning J Lai, X Li, Y Wang, S Yin, J Zhou, Z Liu Journal of Chemical Information and Modeling 61 (1), 1-6, 2020 | 9 | 2020 |
| Incorporating Neural Networks into the AMOEBA Polarizable Force Field Y Wang, TJ Inizan, C Liu, JP Piquemal, P Ren The Journal of Physical Chemistry B 128 (10), 2381-2388, 2024 | 7 | 2024 |
| Challenging reverse screening: a benchmark study for comprehensive evaluation M Li, J Hu, Y Wang, Y Li, L Zhang, Z Liu Molecular Informatics 41 (4), 2100063, 2022 | 4 | 2022 |
| An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules Y Wang, BD Walker, C Liu, P Ren Molecules 27 (23), 8567, 2022 | 3 | 2022 |
| Wee1 inhibitor optimization through deep-learning-driven decision making Y Yang, D An, Y Wang, W Zou, G Cui, J Tong, K Feng, T Jing, L Wang, ... European Journal of Medicinal Chemistry 280, 116912, 2024 | | 2024 |
Jianxing HuPeking UniversityEmail được xác minh tại pku.edu.cn