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Protein structure databases

Drug target affinity prediction based on multi-scale gated power graph and multi-head linear attention mechanism

Shuo Hu, Jing Hu, [ ... ], Xin Xu

Investigation of biometabolites and novel antimicrobial peptides derived from promising source Cordyceps militaris and effect of non-small cell lung cancer genes computationally

Muhammad Afzal, Mai Abdel Haleem A. Abusalah, [ ... ], Kirnpal Kaur Banga Singh

Ongoing measles outbreak in Romania: Clinical investigation and molecular epidemiology performed on whole genome sequences

Robert Hohan, Marius Surleac, [ ... ], Simona Paraschiv

Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, [ ... ], Lina Luo

Biophysical and biochemical evidence for the role of acetate kinases (AckAs) in an acetogenic pathway in pathogenic spirochetes

Ranjit K. Deka, Shih-Chia Tso, Wei Z. Liu, Chad A. Brautigam

Integration of pharmacophore-based virtual screening, molecular docking, ADMET analysis, and MD simulation for targeting EGFR: A comprehensive drug discovery study using commercial databases

Abdullah R. Alanzi, Ashaimaa Y. Moussa, [ ... ], Ijaz Ali

Computational investigation of naturally occurring anticancer agents in regulating Hedgehog pathway proteins

Renu Pai, Divijendranatha Reddy Sirigiri, Rajyalakshmi Malempati, Saisha Vinjamuri

Systematic analysis of the relationship between fold-dependent flexibility and artificial intelligence protein structure prediction

Neshatul Haque, Jessica B. Wagenknecht, Brian D. Ratnasinghe, Michael T. Zimmermann

Ononin delays the development of osteoarthritis by down-regulating MAPK and NF-κB pathways in rat models

Fang Xu, Zhaocong Li, [ ... ], Qingjun Wei

Assessing anti oxidant, antidiabetic potential and GCMS profiling of ethanolic root bark extract of Zanthoxylum rhetsa (Roxb.) DC: Supported by in vitro, in vivo and in silico molecular modeling

Apurba Kumar Barman, Sumaiya Mahadi, [ ... ], A. S. M. Monjur Al Hossain

An in silico investigation on the binding site preference of PD-1 and PD-L1 for designing antibodies for targeted cancer therapy

Sarah Abdolmaleki, Mazdak Ganjalikhani hakemi, Mohamad Reza Ganjalikhany

Bioinformatics for Dentistry: A secondary database for the genetics of tooth development

Ava K. Chow, Rachel Low, [ ... ], Nazlee Sharmin

Atomistic description of the OCTN1 recognition mechanism via in silico methods

Omar Ben Mariem, Luca Palazzolo, [ ... ], Ivano Eberini

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