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Molecular structure

Cassini-oval description of atomic binding: New insights into the quantitative relationship between hardness coefficient and bond energy energy

Weicheng Zeng

GraphMHC: Neoantigen prediction model applying the graph neural network to molecular structure

Hoyeon Jeong, Young-Rae Cho, [ ... ], Dae Ryong Kang

Building an ab initio solvated DNA model using Euclidean neural networks

Alex J. Lee, Joshua A. Rackers, Shivesh Pathak, William P. Bricker

Effect of growing regions on morphological characteristics, protein subfractions, rumen degradation and molecular structures of various whole-plant silage corn cultivars

Xinyue Zhang, Nazir Ahmad Khan, [ ... ], Hangshu Xin

On analysis of iron (II) chloride via graph entropy measures and statistical models

Hao Zhou, Muhammad Farhan Hanif, [ ... ], Samuel Asefa Fufa

Multiple-Criteria Decision-Making (MCDM) techniques to study the behavior of dendrimers using topological indices

Xuewu Zuo, Maryam Akhtar, [ ... ], Salma Kanwal

Study on rheological properties of POE/VO compound recycled asphalt

Hua Mei, Zhaoxia Hu, [ ... ], Lei Yu

A simplified similarity-based approach for drug-drug interaction prediction

Guy Shtar, Adir Solomon, [ ... ], Bracha Shapira

On distance-based topological indices and co-indices of fractal-type molecular graphs and their respective graph entropies

Mehar Ali Malik, Muhammad Imran, Muhammad Adeel

New distance measure for comparing protein using cellular automata image

Luryane F. Souza, Hernane B. de B. Pereira, [ ... ], Marcelo A. Moret

Structure of BTK kinase domain with the second-generation inhibitors acalabrutinib and tirabrutinib

David Y. Lin, Amy H. Andreotti

Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

Comparing molecular representations, e-nose signals, and other featurization, for learning to smell aroma molecules

Tanoy Debnath, Samy Badreddine, Priyadarshini Kumari, Michael Spranger

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