1.MolP-PC: a multi-view fusion and multi-task learning framework for drug ADMET property prediction.
Sishu LI ; Jing FAN ; Haiyang HE ; Ruifeng ZHOU ; Jun LIAO
Chinese Journal of Natural Medicines (English Ed.) 2025;23(11):1293-1300
The accurate prediction of drug absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties represents a crucial step in early drug development for reducing failure risk. Current deep learning approaches face challenges with data sparsity and information loss due to single-molecule representation limitations and isolated predictive tasks. This research proposes molecular properties prediction with parallel-view and collaborative learning (MolP-PC), a multi-view fusion and multi-task deep learning framework that integrates 1D molecular fingerprints (MFs), 2D molecular graphs, and 3D geometric representations, incorporating an attention-gated fusion mechanism and multi-task adaptive learning strategy for precise ADMET property predictions. Experimental results demonstrate that MolP-PC achieves optimal performance in 27 of 54 tasks, with its multi-task learning (MTL) mechanism significantly enhancing predictive performance on small-scale datasets and surpassing single-task models in 41 of 54 tasks. Additional ablation studies and interpretability analyses confirm the significance of multi-view fusion in capturing multi-dimensional molecular information and enhancing model generalization. A case study examining the anticancer compound Oroxylin A demonstrates MolP-PC's effective generalization in predicting key pharmacokinetic parameters such as half-life (T0.5) and clearance (CL), indicating its practical utility in drug modeling. However, the model exhibits a tendency to underestimate volume of distribution (VD), indicating potential for improvement in analyzing compounds with high tissue distribution. This study presents an efficient and interpretable approach for ADMET property prediction, establishing a novel framework for molecular optimization and risk assessment in drug development.
Deep Learning
2.Confounding factors in research for characteristics of acupoint electrical impedance.
Liaojun LUO ; Yumei ZHOU ; Mingxiao YANG ; Hui ZHENG ; Fanrong LIANG
Chinese Acupuncture & Moxibustion 2018;38(1):83-86
The literature regarding the electrical characteristics of acupoints was reviewed, and the confounding factors (indoor temperature and humidity, criteria of acupoint selection, use of electrical resistance instruments) were summarized and analyzed. It was proposed that during the measurement, the indoor temperature should be constant and in the state of heat adaptation as much as possible; the effects of humidity on resistance value should be reduced to stabilize the heat loss of skin through evaporation; the acupoint selection and manipulation should be in accordance with agreed standard; attention should be paid to the operation and instruction of the instrument, in combination with experiment purpose. As a result, the repeatability and reliability of research results of electrical characteristics of acupoints could be improved.
3.Clinical effect of Total Saponins of Panax Pseudoginseng on unstable angina pectoris
Gangjun ZONG ; Jingkai CHEN ; Liaojun ZHOU
Journal of Medical Postgraduates 2005;0(S1):-
Objective: To study the effects of Total Saponins of Panax Pseudoginseng injection on unstable angina pectoris (UAP) . Methods :Forty-eight cases of UAP patients were randomly divided into Total Saponins of Panax Pseudoginseng injection treatment group and routine treatment group. The serum levels of plasminogen activator inhibitor (PAI), soluble intercellular adhesion molecule-1 (SICAM-1) and C-reactive protein (CRP) after two weeks treatment in two groups were observed. Results:The total effective rate was significantly higher in Total Saponins of Panax Pseudoginseng injection treatment group than in control group. The indexes of PAI after Total Saponins of Panax Pseudoginseng injection treatment were lower. The levels of SICAM-1 and CRP were lower in Total Saponins of Panax Pseudoginseng injection treatment group than those in control group. Conclusion:Total Saponins of Panax Pseudoginseng injection is an effective drug for UAP, and it obviously improves fibrinolytic activity and relieves inflammatory reaction.
4.Effects of methionine-induced hyperhomocysteinemia on protein C,antithrombin-Ⅲ and von willebrand factor
Jingkai CHEN ; Liaojun ZHOU ; Manqing CHEN ; Qiuliang ZHAO
Chinese Journal of Pathophysiology 2000;0(11):-
AIM: To observe the effects of methionine-induced hyperhomocysteinemia on protein C(PC), antithrombin-Ⅲ (AT-Ⅲ) and von willebrand factor (vWF). METHODS:Eighteen New Zealand rabbits were randomized as methionine group (group M,n=9) and control(group C,n=9), which were fed with methionine-rich diet(600 mg/d) and regular diet respectively for sixteen weeks.By the end of sixteen weeks,the serum biochemistry and PC,AT-Ⅲ and vWF in plasma were determined and vWF expression of endothelial cells of aorta were examined.RESULTS:In group M, the levels of methionine(29.97?5.34 ?mol/L) and homocysteine(13.30?2.19 ?mol/L) in serum were signifficantly higher than those(14.48?1.97 ?mol/L and 5.36?1.19 ?mol/L, respectively,P
5.Oxidative modification of low density lipoprotein induced by hyperhomocysteinaemia following application of methionine
Jingkai CHEN ; Qiuliang ZHAO ; Liaojun ZHOU ; Manqing CHEN
Chinese Journal of Pathophysiology 1986;0(01):-
AIM: To observe the oxidative modification of low density lipoprotein iinduced by hyper homocysteinaemia following application of methionine. METHODS: Thirty two rabbits were randomized as group methionine(group M, n =9), group cholesterol (group Ch, n= 9), group methionin+cholesterol (group M+Ch, n= 9) and control group (group C, n= 5).In group M, Ch and M+Ch, the animals were fed with the food containing 3% methionine, 3.75% cholesterol and 3% methionine+3.75% cholesterol, respectively. By the end of sixteen weeks, the blood were taken and the measurements were carried out. RESULTS: Following application of methionine, the levels of hyperhomocysteine, ox-LDL and TBARS in group M and group M+Ch were significntly higher than those of group C and group Ch ( P

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