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The number of notable protein-ligand docking programs currently available is high and has been steadily increasing over the last decades. The following list presents an overview of the most common notable programs, listed alphabetically, with indication of the corresponding year of publication, involved organisation or institution, short description, availability of a webservice and the license.
Comprehensive life science modeling and simulation suite of applications focused on optimizing drug discovery process: small molecule simulations, QM-MM, pharmacophore modeling, QSAR, protein-ligand docking, protein homology modeling, sequence analysis, protein-protein docking, antibody modeling, etc. Proprietary, trial available
A unified interface for: Tertiary structure prediction/3D modelling, 3D model quality assessment, Intrinsic disorder prediction, Domain prediction, Prediction of protein-ligand binding residues Automated webserver and some downloadable programs RaptorX: remote homology detection, protein 3D modeling, binding site prediction
The goal of protein–ligand docking is to predict the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. [1] Pharmaceutical research employs docking techniques for a variety of purposes, most notably in the virtual screening of large databases of available chemicals in order to select ...
University of North Georgia: Public 1117 3.51 63.08% 78% Georgia Southern University: Public 1115 3.18 60.51% 77% Oglethorpe University [15] Private 1113 e: 3.4 56% 80% 4-year institution USG average: Public(all USG schools are public schools) 1110: 3.12: 74%: Kennesaw State University f: Public 1089 3.20 51.47% 76% Georgia State University ...
In bioinformatics, LIGPLOT is a computer program that generates schematic 2-D representations of protein-ligand complexes from standard Protein Data Bank file input. [1] The LIGPLOT is used to generate images for the PDBsum resource that summarises molecular structure.
College/university Students Founded University of Phoenix: Pittsburgh: 113: Vet Tech Institute: 316: ITT Technical Institute: Pittsburgh: 350: Triangle Tech: 265 ...
The general syntax for using the program is: charmm -i filename.inp -o filename.out. charmm – The name of the program (or script which runs the program) on the computer system being used. filename.inp – A text file which contains the CHARMM commands. It starts by loading the molecular topologies (top) and force field (par). Then one loads ...