MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters
暂无分享,去创建一个
Rui M. V. Abreu | Hugo J. C. Froufe | Maria Queiroz | Isabel C. F. R. Ferreira | I. Ferreira | H. Froufe | M. Queiroz | I. Ferreira
[1] Bert L. de Groot,et al. Ligand docking and binding site analysis with PyMOL and Autodock/Vina , 2010, J. Comput. Aided Mol. Des..
[2] David S. Goodsell,et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function , 1998, J. Comput. Chem..
[3] Gerard Pujadas,et al. BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock , 2006, Bioinform..
[4] Gerard Pujadas,et al. Protein-ligand Docking: A Review of Recent Advances and Future Perspectives , 2008 .
[5] I. Wilson,et al. Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identify novel nonfolate inhibitors. , 2004, Journal of medicinal chemistry.
[6] Pedro Alexandrino Fernandes,et al. Protein–ligand docking: Current status and future challenges , 2006, Proteins.
[7] Jaques Reifman,et al. DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0 , 2008, Chemistry Central journal.
[8] Arthur J. Olson,et al. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..
[9] David S. Goodsell,et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..
[10] Jaques Reifman,et al. DOVIS: an implementation for high-throughput virtual screening using AutoDock , 2008, BMC Bioinformatics.
[11] Greg Burns,et al. LAM: An Open Cluster Environment for MPI , 2002 .
[12] J. An,et al. Structure-based virtual screening of chemical libraries for drug discovery. , 2006, Current opinion in chemical biology.
[13] S James Adelstein,et al. Molecular-docking-guided design, synthesis, and biologic evaluation of radioiodinated quinazolinone prodrugs. , 2007, Journal of medicinal chemistry.