Virtual screening of B-Raf kinase inhibitors: A combination of pharmacophore modelling, molecular docking, 3D-QSAR model and binding free energy calculation studies

[1]  Hui-Ding Xie,et al.  A Combined Pharmacophore Modeling, 3D QSAR and Virtual Screening Studies on Imidazopyridines as B-Raf Inhibitors , 2015, International journal of molecular sciences.

[2]  H. B. El-Nassan,et al.  Recent progress in the identification of BRAF inhibitors as anti-cancer agents. , 2014, European journal of medicinal chemistry.

[3]  Zhaoyang Wen,et al.  Imidazo[4,5-b]pyridine inhibitors of B-Raf kinase. , 2013, Bioorganic & medicinal chemistry letters.

[4]  Seung Joo Cho,et al.  A combined 3D QSAR and pharmacophore-based virtual screening for the identification of potent p38 MAP kinase inhibitors: an in silico approach , 2012, Medicinal Chemistry Research.

[5]  Holger Gohlke,et al.  MMPBSA.py: An Efficient Program for End-State Free Energy Calculations. , 2012, Journal of chemical theory and computation.

[6]  Tingjun Hou,et al.  Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations , 2011, J. Chem. Inf. Model..

[7]  Elizabeth Igne Ferreira,et al.  Three-Dimensional Quantitative Structure-Activity Relationships for a Large Series of Potent Antitubercular Agents , 2008 .

[8]  G. Robertson,et al.  Is B-Raf a good therapeutic target for melanoma and other malignancies? , 2008, Cancer research.

[9]  Nanxin Li,et al.  B-Raf kinase inhibitors for cancer treatment. , 2007, Current opinion in investigational drugs.

[10]  Robert D. Clark,et al.  A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches , 2007, J. Comput. Aided Mol. Des..

[11]  Peter Willett,et al.  GALAHAD: 1. Pharmacophore identification by hypermolecular alignment of ligands in 3D , 2006, J. Comput. Aided Mol. Des..

[12]  Brian K. Shoichet,et al.  ZINC - A Free Database of Commercially Available Compounds for Virtual Screening , 2005, J. Chem. Inf. Model..

[13]  Richard Marais,et al.  The RAF proteins take centre stage , 2004, Nature Reviews Molecular Cell Biology.

[14]  Mathew J Garnett,et al.  Guilty as charged: B-RAF is a human oncogene. , 2004, Cancer cell.

[15]  Meenhard Herlyn,et al.  BRAF as a potential therapeutic target in melanoma and other malignancies. , 2003, Cancer cell.

[16]  C. Pritchard,et al.  Raf proteins and cancer: B-Raf is identified as a mutational target. , 2003, Biochimica et biophysica acta.

[17]  Ajay N. Jain.  Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine. , 2003, Journal of medicinal chemistry.

[18]  Araz Jakalian,et al.  Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: I. Method , 2000 .

[19]  G. Klebe,et al.  Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. , 1994, Journal of medicinal chemistry.

[20]  W. L. Jorgensen,et al.  Comparison of simple potential functions for simulating liquid water , 1983 .

[21]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .