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PRODRG

PRODRG is a program that takes a description of a small molecule (in the form of PDB coordinates, an MDL Molfile, a SYBYL Mol2 file, a SMILES string or its own 'text drawing' format) and from it generates three-dimensional coordinates as well as topologies for use with many docking, molecular dynamics, and structure refinement packages. Additionally, PRODRG can be used to quickly and systematically generate derivatives from a starting molecule. You can try out some of the program's functionality through the online PRODRG server. For more information or to purchase a license, please contact us.