Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis by Ahmed M. Hassan, Hattan S. Gattan, Arwa A. Faizo, Mohammed H. Alruhaili, Azzah S. Alharbi, Leena H. Bajrai, Ibrahim A. AL-Zahrani, Vivek Dhar Dwivedi, Esam I. Azhar

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QKDTI A quantum kernel based machine learning model for drug target interaction prediction by Gundala Pallavi, Ali Altalbe, R. Prasanna Kumar

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High throughput screening identifies potential inhibitors targeting trimethoprim resistant DfrA1 protein in Klebsiella pneumoniae and Escherichia coli by Soharth Hasnat, Soaibur Rahman, Meherun Binta Alam, Farha Mohi Suin, Farzana Yeasmin, Tanjila Suha, Nahuna Tanjin Supty, Sal Sabila, Animesh Chowdhury, A. D. A. Shahinuzzaman, M. Murshida Mahbub, Tofazzal Islam, M. Nazmul Hoque

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Machine Learning Strategies for Drug Discovery in AML: Focus on RUNX1 Bioactivity by Deepesh Kumar Verma

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Virtual screening, molecular docking, and molecular dynamics simulation reveal new insights into RNA polymerase inhibition for anti-tuberculosis drug discovery by Taufik Muhammad Fakih, Farendina Suarantika, Aulia Fikri Hidayat, Dwi Syah Fitra Ramadhan, Muchtaridi Muchtaridi

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Predicting drug-target interactions using machine learning with improved data balancing and feature engineering by Md. Alamin Talukder, Mohsin Kazi, Ammar Alazab

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Rapid discovery of Transglutaminase 2 inhibitors for celiac disease with boosting ensemble machine learning by Ibrahim Wichka, Pin-Kuang Lai

Subjects: “…Computational drug discovery…”
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