QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer Leads

ALK tyrosine kinase ALK TK is an important target in the development of anticancer drugs. In the present work, we have performed a QSAR analysis on a dataset of 224 molecules in order to quickly predict anticancer activity on query compounds. Double cross validation assigns an upward plunge to the g...

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Detalles Bibliográficos
Autores principales: Jawarkar, Rahul D., Sharma, Praveen, Jain, Neetesh, Gandhi, Ajaykumar, Mukerjee, Nobendu, Al-Mutairi, Aamal A., Zaki, Magdi E. A., Al-Hussain, Sami A., Samad, Abdul, Masand, Vijay H., Ghosh, Arabinda, Bakal, Ravindra L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370430/
https://www.ncbi.nlm.nih.gov/pubmed/35956900
http://dx.doi.org/10.3390/molecules27154951

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