Accelerating Discovery of Novel and Bioactive Ligands With Pharmacophore-Informed Generative Models

no code implementations • 2 Jan 2024 • Weixin Xie, Jianhang Zhang, Qin Xie, Chaojun Gong, Youjun Xu, Luhua Lai, Jianfeng Pei

Deep generative models have gained significant advancements to accelerate drug discovery by generating bioactive chemicals against desired targets.

Drug Discovery

MolMiner: You only look once for chemical structure recognition

no code implementations • 23 May 2022 • Youjun Xu, Jinchuan Xiao, Chia-Han Chou, Jianhang Zhang, Jintao Zhu, Qiwan Hu, Hemin Li, Ningsheng Han, Bingyu Liu, Shuaipeng Zhang, Jinyu Han, Zhen Zhang, Shuhao Zhang, Weilin Zhang, Luhua Lai, Jianfeng Pei

Due to a backlog of decades and an increasing amount of these printed literature, there is a high demand for the translation of printed depictions into machine-readable formats, which is known as Optical Chemical Structure Recognition (OCSR).

object-detection Object Detection +1

Deep Learning Model of Dock by Dock Process Significantly Accelerate the Process of Docking-based Virtual Screening

no code implementations • 21 Oct 2021 • Wei Ma, Qin Xie, Jianhang Zhang, Shiliang Li, Youjun Xu, Xiaobing Deng, Weilin Zhang

Howerver, a majority of compouds with low docking scores could waste most of the computational resources.

Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction

no code implementations • 16 Apr 2017 • Youjun Xu, Jianfeng Pei, Luhua Lai

The two external prediction accuracy of deepAOT-CR is 95. 0% and 94. 1%, while the R2 and MAE are 0. 861 and 0. 204 for test set I, respectively.