Molecular Docking: Applications and Its Challenges
Abstract
Keywords: docking, conformation, ligand, receptor, optimization
Full Text:
PDFReferences
Rohs R, Bloch I, Sklenar H, Shakked Z (2005) Molecular flexibility in ab-initio drug docking to DNA: binding-site and binding-mode transitions in all-atom Monte Carlo simulations. Nucl Acids Res 33: 7048-7057.
Guedes IA, de Magalhães CS, Dardenne LE (2014) Receptor-ligand molecular docking. Biophysical Reviews 6: 75-87.
Agarwal S, Chadha D, Mehrotra R (2015) Molecular modeling and spectroscopic studies of semustine binding with DNA and its comparison with lomustine–DNA adduct formation. J Biomol Struct Dyn 33: 1653-1668.
Seeliger D, de Groot BL (2010) Ligand docking and binding site analysis with PyMOL and Autodock/Vina. J Comput Aided Mol Des 24: 417-422.
Shoichet BK, McGovern SL, Wei B, Irwin JJ (2002) Lead discovery using molecular docking. Curr Opin Chem Biol 6: 439-446.
Lamb ML, Jorgensen WL (1997) Computational approaches to molecular recognition. Curr Opin Chem Biol 1: 449-457.
Gschwend DA, Good AC, Kuntz ID (1996) Molecular docking towards drug discovery. J Mol Recognit 9: 175-186.
Ferreira LG, dos Santos RN, Oliva G, Andricopulo AD (2015) Molecular docking and structure-based drug design strategies. Molecules 20: 13384-13421.
Agarwal S, Jangir DK, Mehrotra R, Lohani N, Rajeswari M (2014) A Structural insight into major groove directed binding of nitrosourea derivative nimustine with DNA: a spectroscopic study. PLoS One 9: 104-115.
Mehrotra R, Jangir DK, Agarwal S, Ray B, Singh P, et al. (2013) Interaction studies of anticancer drug lomustine with calf thymus DNA using surface enhanced Raman spectroscopy. MAPAN 28: 273-277.
Refbacks
- There are currently no refbacks.