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K-means clustering analysis,ADME/pharmacokinetic prediction,MEP, and molecular docking studies of potential cytotoxic agents |
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| Authors: | Belkadi Ahlem Kenouche Samir Melkemi Nadjib Daoud Ismail Djebaili Rachida |
| Institution: | 1.Computational and Pharmaceutical Chemistry, LCME Laboratory, University of Mohamed Khider Biskra, 07000, Biskra, Algeria ;3.Modeling of Chemical Systems using Quantum Calculations, Applied Chemistry Laboratory, University of Mohamed Khider Biskra, 07000, Biskra, Algeria ;4.Laboratory of Natural and Bioactive Substances, LASNABIO, University of Abou-Bakr Belkaid, Tlemcen, Algeria ;5.Department of Matter Sciences, University of Mohamed Khider Biskra, BP 145 RP, 07000, Biskra, Algeria ; |
| Abstract: | Structural Chemistry - In this paper, a combined approach based on a k-means algorithm and statistical analysis has been applied successfully to classify 500 cytotoxic agents using 21 molecular... |
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