Search Results - "Molecular descriptor"

Molecular Descriptor for Catalytic Direct Oxidative Transfer Process Based on Thermodynamic State Changes during Reactions

Wang, Zhao-Hua, Huang, Gui-Xiang, Zhang, Ying-Jie, Hua, Tian-Wei, Chen, Jie-Jie, Yu, Han-Qing

Insight into the Mechanism of Machine Learning Models for Predicting Ionic Liquids Toxicity Based on Molecular Structure Descriptors

Zhang, Runqi, Wang, Yu, Zhu, Wenguang, Xin, Leilei, Qi, Jianguang, Wang, Yinglong, Zhu, Zhaoyou, Cui, Peizhe

Enhancing PI3Kγ inhibitor discovery: a machine learning-based virtual screening approach integrating pharmacophores, docking, and molecular descriptors

Jia, Lei^{Aff1, Aff2}, Xu, Lei, Cai, Yanfei, Chen, Yun, Jin, Jian^{Aff1, IDs11030025112164_cor1}, Yu, Li^{Aff4, IDs11030025112164_cor2}, Zhu, Jingyu^{Aff1, IDs11030025112164_cor3}

Exploring extremal molecular characteristics: insights from nanosheets and polycyclic aromatic hydrocarbons

Rubab, Qammar, Anjum, Shumaila, Ishtiaq, Muhammad^{Aff2, IDs11224024023915_cor1}

Exploring the Relationship between Small Peptides and the T1R1/T1R3 Umami Taste Receptor for Umami Peptide Prediction: A Combined Approach

Zhang, Wenyuan^aff1, Guan, Hui^aff1, Wang, Miaomiao^aff1, Wang, Wenyu^aff1, Pu, Jianyu^aff1, Zou, Hui^aff1, Li, Dapeng^aff1

Ligand-Based Drug Discovery on SARSCOV2 Target Protein

Mishra, Priya, Vipsita, Swati, Sahoo, Tapan Kumar

2023 IEEE 4th Annual Flagship India Council International Subsections Conference (INDISCON)

Applications of Predictive Modeling for Energetic Materials

Sheibani, Nasser^Aff4

Leszczynski, Jerzy, Series Editor^Aff1, Roy, Kunal, editor^Aff2, Banerjee, Arkaprava, editor^Aff3

Evaluating ionic liquid toxicity with machine learning and structural similarity methods

Rongli Shan, Runqi Zhang, Ying Gao, Wenxin Wang, Wenguang Zhu, Leilei Xin, Tianxiong Liu, Yinglong Wang, Peizhe Cui

electronic resource

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Toxicity Detection Methodology of Adverse Outcome Pathways using Physicochemical Properties and Machine Learning Approaches

Gupta, Vishan Kumar, Gupta, Avdhesh, Singh, Mukesh Kumar, Gupta, Ashutosh, Tomar, Ankit

2023 4th International Conference for Emerging Technology (INCET)

Elucidating Key Characteristics of PFAS Binding to Human Peroxisome Proliferator-Activated Receptor Alpha: An Explainable Machine Learning Approach

Maeda, Kazuhiro^aff1, Hirano, Masashi^aff2, Hayashi, Taka^aff3, Iida, Midori^aff4, Kurata, Hiroyuki^aff1, Ishibashi, Hiroshi^aff3

On exponential geometric-arithmetic index of graphs

Das, Kinkar Chandra, Mondal, Sourav^{Aff1, Aff2, IDs1091002301542z_cor2}

On chemical and mathematical characteristics of generalized degree–based molecular descriptors

Akbar Ali, Ivan Gutman, Boris Furtula, Abeer M. Albalahi, Amjad E. Hamza

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A prediction model for electrical strength of gaseous medium based on molecular reactivity descriptors and machine learning method

Luo, Lingyun, Yang, Shuai^{Aff1, IDs0089402406254y_cor1}, Yang, Zhao, Xia, Hanyi, Xiao, Jixiong, Wang, Hang

Stem Cell-Based Methods to Predict Developmental Chemical Toxicity

Takahashi, Hiroki^Aff3, Qin, Xian-Yang^Aff4, Sone, Hideko^Aff4, Fujibuchi, Wataru^Aff3

Nicolotti, Orazio^Aff2, Walker, John M.^Aff1

Development of an effective QSAR-based hazard threshold prediction model for the ecological risk assessment of aromatic hydrocarbon compounds

Lv, Xiudi^{Aff1, Aff2}, He, Mei^{Aff1, Aff2}, Wei, Jiajia^{Aff1, Aff2}, Li, Qiang^{Aff1, Aff2}, Nie, Fan, Shao, Zhiguo, Wang, Zhansheng, Tian, Lei^{Aff1, Aff3, IDs1135602434016z_cor8}

Machine learning-assisted quantitative prediction of thermal decomposition temperatures of energetic materials and their thermal stability analysis

Zhi-xiang Zhang, Yi-lin Cao, Chao Chen, Lin-yuan Wen, Yi-ding Ma, Bo-zhou Wang, Ying-zhe Liu

electronic resource

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PyL3dMD: Python LAMMPS 3D molecular descriptors package.

Panwar, Pawan, Yang, Quanpeng, Martini, Ashlie

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Computation of molecular description of supramolecular Fuchsine model useful in medical data

Kosar, Zunaira, Zaman, Shahid, Ullah, Asad, Siddiqui, Muhammad Kamran, Belay, Melaku Berhe^{Aff4, IDs41598024602843_cor5}

Extractive distillation of cycloalkane monomers from the direct coal liquefaction fraction

Zhang, Shuo-Shuo^{Aff1, Aff2}, Wang, Xing-Bao^{Aff1, Aff2, IDs1170502424825_cor2}, Li, Wen-Ying^{Aff1, IDs1170502424825_cor3}

Leveraging spatial charge descriptor in deep learning models: Toward highly accurate prediction of vapor-liquid equilibrium

Hung, Hsiu-Min, Hung, Ying-Chieh ^⁎