Linking machine learning and biophysical structural features in drug discovery by Armin Ahmadi, Shivangi Gupta, Vineetha Menon, Jerome Baudry

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Exploring Carbendazim–Aptamer Interactions via In Silico Modeling and Molecular Dynamics Simulations by Ajay Yadav, Hariprasad Puttaswamy

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Computational identification of potential natural terpenoid inhibitors of MDM2 for breast cancer therapy: molecular docking, molecular dynamics simulation, and ADMET analysis by Eva Azme, Md. Mahmudul Hasan, Md. Liakot Ali, Rashedul Alam, Rashedul Alam, Neamul Hoque, Fabiha Noushin, Mohammed Fazlul Kabir, Ashraful Islam, Tanzina Sharmin Nipun, S. M. Moazzem Hossen, Hea-Jong Chung, Hea-Jong Chung

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PhyIndBC: Development of a machine learning tool for screening of potential breast cancer inhibitors from phytochemicalsGitHub by Agneesh Pratim Das, Subhash M. Agarwal

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Structure-Based Design of Small-Molecule Inhibitors of Human Interleukin-6 by Ankit Joshi, Zhousheng Xiao, Shreya Suman, Connor Cooper, Khanh Ha, James A. Carson, Leigh Darryl Quarles, Jeremy C. Smith, Madhulika Gupta

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