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338 Database entries



MOE


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Structure Activity Report
Visualize and analyze SAR data in a web-browser Calculate heat maps, graphs, tables, plots, etc... Detect scaffolds, align molecules and R-groups

Small Molecule Scaffold Database
Use in scaffold replacement applications Search over 800,000 fragments Generate fragments using new sdfrag application

Antibody Modeler
Generate antibody homology models with specialized protocols Search antibody sequence and structure databases Incorporate in-house structures to antibody structure collection

BREED: 3D Ligand Generator
Generate novel 3D ligands from aligned molecules Specify a receptor for structure based projects Calculate medicinal chemistry properties and MM/GBVI scores

Protein Sidechain Library
35,500 sidechain conformations from high quality data Non-polar hydrogens added to improve sidechain packing accuracy Use in loop modeling and rotamer exploration

Surfaces & Maps
Read and write grid data files (CCP4, CNS, CCG format) Display 3D interaction potentials Calculate electron densities and lipophilic potential surfaces


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