| ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties G Xiong, Z Wu, J Yi, L Fu, Z Yang, C Hsieh, M Yin, X Zeng, C Wu, A Lu, ... Nucleic acids research 49 (W1), W5-W14, 2021 | 1395 | 2021 |
| MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction XC Zhang, CK Wu, ZJ Yang, ZX Wu, JC Yi, CY Hsieh, TJ Hou, DS Cao Briefings in bioinformatics 22 (6), bbab152, 2021 | 105 | 2021 |
| DDInter: an online drug–drug interaction database towards improving clinical decision-making and patient safety G Xiong, Z Yang, J Yi, N Wang, L Wang, H Zhu, C Wu, A Lu, X Chen, S Liu, ... Nucleic acids research 50 (D1), D1200-D1207, 2022 | 67 | 2022 |
| Structural analysis and identification of colloidal aggregators in drug discovery ZY Yang, ZJ Yang, J Dong, LL Wang, LX Zhang, JJ Ding, XQ Ding, AP Lu, ... Journal of chemical information and modeling 59 (9), 3714-3726, 2019 | 57 | 2019 |
| Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis L Fu, L Liu, ZJ Yang, P Li, JJ Ding, YH Yun, AP Lu, TJ Hou, DS Cao Journal of chemical information and modeling 60 (1), 63-76, 2019 | 44 | 2019 |
| Scopy: an integrated negative design python library for desirable HTS/VS database design ZY Yang, ZJ Yang, AP Lu, TJ Hou, DS Cao Briefings in Bioinformatics 22 (3), bbaa194, 2021 | 32 | 2021 |
| Learning to SMILES: BAN-based strategies to improve latent representation learning from molecules CK Wu, XC Zhang, ZJ Yang, AP Lu, TJ Hou, DS Cao Briefings in bioinformatics 22 (6), bbab327, 2021 | 29 | 2021 |
| Structural analysis and identification of false positive hits in luciferase-based assays ZY Yang, J Dong, ZJ Yang, AP Lu, TJ Hou, DS Cao Journal of Chemical Information and Modeling 60 (4), 2031-2043, 2020 | 23 | 2020 |
| Benchmarking the mechanisms of frequent hitters: limitation of PAINS alerts ZY Yang, ZJ Yang, JH He, AP Lu, S Liu, TJ Hou, DS Cao Drug Discovery Today 26 (6), 1353-1358, 2021 | 20 | 2021 |
| QSAR-assisted-MMPA to expand chemical transformation space for lead optimization L Fu, ZY Yang, ZJ Yang, MZ Yin, AP Lu, X Chen, S Liu, TJ Hou, DS Cao Briefings in Bioinformatics 22 (5), bbaa374, 2021 | 15 | 2021 |
| ChemFLuo: a web-server for structure analysis and identification of fluorescent compounds ZY Yang, J Dong, ZJ Yang, M Yin, HL Jiang, AP Lu, X Chen, TJ Hou, ... Briefings in bioinformatics 22 (4), bbaa282, 2021 | 10 | 2021 |
| PySmash: Python package and individual executable program for representative substructure generation and application ZY Yang, ZJ Yang, Y Zhao, MZ Yin, AP Lu, X Chen, S Liu, TJ Hou, ... Briefings in Bioinformatics 22 (5), bbab017, 2021 | 9 | 2021 |
| Systematic comparison of ligand-based and structure-based virtual screening methods on poly (ADP-ribose) polymerase-1 inhibitors Y Zhao, XG Wang, ZY Ma, GL Xiong, ZJ Yang, Y Cheng, AP Lu, ZJ Huang, ... Briefings in Bioinformatics 22 (6), bbab135, 2021 | 6 | 2021 |
| Simple and high-precision DFT-QSPR prediction of enthalpy of combustion for sesquiterpenoid high-energy–density fuels H Yang, ZJ Yang, QF Yang, XM Wei, YQ Yuan, LL Wang, YF Hu, JJ Ding Fuel 332, 126157, 2023 | 5 | 2023 |
| MPEK: a multi-task learning based on pre-trained language model for predicting enzymatic reaction kinetic parameters H Jiang, J Wang, Z Yang, C Chen, G Yao, S Bao, X Wan, J Ding, L Wang | 3 | 2024 |
| ChemMORT: an automatic ADMET optimization platform using deep learning and multi-objective particle swarm optimization JC Yi, ZY Yang, WT Zhao, ZJ Yang, XC Zhang, CK Wu, AP Lu, DS Cao Briefings in Bioinformatics 25 (2), bbae008, 2024 | 2 | 2024 |
| Discovery of novel TRPV1 modulators through machine learning‐based molecular docking and molecular similarity searching X Wei, Q Yang, Z Yang, T Huang, H Yang, L Wang, L Pan, J Ding Chemical Biology & Drug Design 102 (3), 409-423, 2023 | 2 | 2023 |
| QuanDB: a quantum chemical property database towards enhancing 3D molecular representation learning Z Yang, T Huang, L Pan, J Wang, L Wang, J Ding, J Xiao Journal of cheminformatics 16 (1), 48, 2024 | 1 | 2024 |
| Conf-GEM: a geometric information-assisted direct conformation generation model Z Yang, Y Xu, L Pan, T Huang, Y Wang, J Ding, L Wang, J Xiao Artificial Intelligence Chemistry, 100074, 2024 | | 2024 |
| MPEK: a multitask deep learning framework based on pretrained language models for enzymatic reaction kinetic parameters prediction J Wang, Z Yang, C Chen, G Yao, X Wan, S Bao, J Ding, L Wang, H Jiang Briefings in Bioinformatics 25 (5), 2024 | | 2024 |
Dong-Sheng Cao (曹东升)Professor of Xiangya School of Pharmaceutical Science Central South University China在 csu.edu.cn 的电子邮件经过验证
