نتایج جستجو برای: virtual screening

تعداد نتایج: 370631  

Journal: :The Journal of Medical Investigation 2005

Journal: :Expert Opinion on Drug Discovery 2010

Journal: :Journal of Chemical Information and Modeling 2012

Journal: :Journal of chemical information and modeling 2011
Fergal J. Duffy Mélanie Verniere Marc Devocelle Elise Bernard Denis C. Shields Anthony J. Chubb

We introduce CycloPs, software for the generation of virtual libraries of constrained peptides including natural and nonnatural commercially available amino acids. The software is written in the cross-platform Python programming language, and features include generating virtual libraries in one-dimensional SMILES and three-dimensional SDF formats, suitable for virtual screening. The stand-alone...

Human epidermal growth factor receptor 2 (HER2) is a member of the epidermal growth factor receptor family having tyrosine kinase activity. Overexpression of HER2 usually causes malignant transformation of cells and is responsible for the breast cancer. In this work, the virtual screening, molecular docking, quantum mechanics and molecular dynamics methods were employed to study protein–ligand ...

Journal: :International Journal of Computer Applications 2011

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