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Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms Journal article
Ye, Zhuyifan, Ouyang, Defang. Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms[J]. Journal of Cheminformatics, 2021, 13(1), 98.
Authors:  Ye, Zhuyifan;  Ouyang, Defang
Favorite | TC[WOS]:40 TC[Scopus]:42  IF:7.1/9.3 | Submit date：2022/01/14
Deep Learning  Lightgbm  Machine Learning  Organic Solvents  Qspr  Solubility Prediction  
Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network Journal article
Chen, Jiarui, Si, Yain Whar, Un, Chon Wai, Siu, Shirley W.I.. Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network[J]. Journal of Cheminformatics, 2021, 13(1).
Authors:  Chen, Jiarui;  Si, Yain Whar;  Un, Chon Wai;  Siu, Shirley W.I.
Favorite | TC[WOS]:30 TC[Scopus]:37  IF:7.1/9.3 | Submit date：2021/12/08
Admet  Chemical Toxicity  Deep Learning  Graph Convolutional Neural Network  Mean Teacher  Semi-supervised Learning  Tox21  
LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds Journal article
Shaikh, Faraz, Tai, Hio Kuan, Desai, Nirali, Siu, Shirley W.I.. LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds[J]. Journal of Cheminformatics, 2021, 13(1), 44.
Authors:  Shaikh, Faraz;  Tai, Hio Kuan;  Desai, Nirali;  Siu, Shirley W.I.
Favorite | TC[WOS]:15 TC[Scopus]:16  IF:7.1/9.3 | Submit date：2021/12/09
Binding Affinity Prediction  Binding Interaction Fingerprint  Drug Repurposing  Fingerprint Similarity  Inverse Docking  Psovina  Random Forest  Target Prediction  
Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening Journal article
Tai, Hio Kuan, Jusoh, Siti Azma, Siu, Shirley W. I.. Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening[J]. JOURNAL OF CHEMINFORMATICS, 2018, 10.
Authors:  Tai, Hio Kuan;  Jusoh, Siti Azma;  Siu, Shirley W. I.
Favorite | TC[WOS]:20 TC[Scopus]:22  IF:7.1/9.3 | Submit date：2019/01/17
Docking  Virtual Screening  Psovina  Autodock Vina  Chaotic Maps  Singer Map  Sinusoidal Map  
HAMdb: a database of human autophagy modulators with specific pathway and disease information Journal article
Wang, Ning-Ning, Dong, Jie, Zhang, Lin, Ouyang, Defang, Cheng, Yan, Chen, Alex F., Lu, Ai-Ping, Cao, Dong-Sheng. HAMdb: a database of human autophagy modulators with specific pathway and disease information[J]. JOURNAL OF CHEMINFORMATICS, 2018, 10.
Authors:  Wang, Ning-Ning;  Dong, Jie;  Zhang, Lin;  Ouyang, Defang;  Cheng, Yan; et al.
Favorite | TC[WOS]:49 TC[Scopus]:46  IF:7.1/9.3 | Submit date：2018/10/30
Autophagy  Autophagy Modulator  Database  Disease  Pathophysiological  Pathway  
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database Journal article
Dong, Jie, Wang, Ning-Ning, Yao, Zhi-Jiang, Zhang, Lin, Cheng, Yan, Ouyang, Defang, Lu, Ai-Ping, Cao, Dong-Sheng. ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database[J]. JOURNAL OF CHEMINFORMATICS, 2018, 10.
Authors:  Dong, Jie;  Wang, Ning-Ning;  Yao, Zhi-Jiang;  Zhang, Lin;  Cheng, Yan; et al.
Favorite | TC[WOS]:265 TC[Scopus]:523  IF:7.1/9.3 | Submit date：2018/10/30
Admetlab  Admet  Drug-likeness  Admet Database  Drug Discovery  Cheminformatics