- Chemical perception
- 6 Algorithms for structural hybridization
- Structural fragmentation algorithms compared with CHOMP, CCQ
- Scaffold generation
- Full support for SMILES and SMARTS
- Visualize structures in the 3D molecular viewer
- Classify your molecules: naïve Bayesian induction, decision trees
- Cluster your molecules: hierarchical, non-hierachical
Descriptors and physical property predictions
- Topological indices: Burden, Zagreb Group Parameters...
- Properties: Log P, TPSA...
- Classifiers: SCINS, ASMARTS...
- Protein-Ligand metrics: MMFF94, PLP...
- Fingerprints: Topological, descriptor, substructure, 3D
Available publications for:
- Drug discovery
- Lead optimisation
Make the most of your 3D chemical data to generate innovative molecules !
Design highly innovative ligands from full molecules and fragment structures. MED-Ligand is a powerful software solution for medicinal chemists and expert modellers. Combining 3D large set of fragments or ligands in such chemoproteomic context makes it easier for your best Fragment Based Drug Design experience.Used in conjunction with MED-SuMo and MEDP-Fragmentor, you can superpose protein-fragment similar interactions from the PDB on your binding site of interest.
Key benefits to medicinal chemists and modellers:
- Easy to use: generate molecules in 3 clicks
- Checks synthetic feasibility
- Full 3D: Manage all chemistry, bridging 2D to 3D information level
- Complete chemoinformatic tool: combine and score in situ 3D ligands or fragments
- Fast search in chemical libraries: Focus your drug design protocol on molecules from chemical libraries
- Fully integrated workflow: from fragments to active molecules
- Customisable filtering and fragmenting rules: on 2d or 3d molecules
- Faster: minutes from fragments to unique molecules
- Support virtual fragments by using wildcards screenshots >>
- Novel algorithms and fingerprints