MED-Filter to search the right compounds in large chemical compound libraries with a set of filters, merge and standardize files
MED-Filter GUI is a chemoinformatic tool for removing undesirable molecules from large sets of molecules using a wide variety of flexible and customizable rules. It shares the same underlying filtering capabilities as other MEDIT tools, including MED-Ligand GUI, except with a friendly interface.MED-Filter GUI is capable of supporting various input formats, provides a fully customizable rules set (duplicates, basic rules, advanced rules, XML file defined rules, substructures white-list and/or black-list filtering) and features a real-time progress indicator.
Handle 2D and 3D
Filter according to properties from the input file or computed (cLogP, tPSA, MW...)
2D and 3D filter according to structure (exact match, superstructure, substructure)
2D and 3D duplicate removal
includes published models of reactivity, agregation, fluorescence, toxicity, side effects)
Available as a standalone GUI and Command Line interface (Windows and Linux)
Standardize the chemical structures: aromatize, kekularize
Keep molecules which have a given substructure from a supplier library
Prepare large molecular files to use in MED-Ligand: search the hybrids from the computational Fragment-Based Drug Design protocol and find real molecules to test.
How to search compounds in large chemical libraries that you're the most interested in based on a rich list of filters, prepare files for MED-Ligand to search hybrids from the computational FBDD protocol ?
MED-Filter is available for free trial in the download section of this website (please login using a valid email address).
A video tutorial is available to learn how the graphical user interface is user-friendly, able to handle millions of compounds and to prepare files for the last step of the computational FBDD protocol which is identifying the compounds to test on you target.