The latest beta of CLC Drug Discovery Workbench v1.5 beta 4 is available for download. The workbench provides an integrated environment for drug discovery providing tools to explore visualise protein targets and ligands binding to them

MOLECULE STRUCTURE VISUALIZATION

• Molecule 3D structure import: Mol2, SDF, PDB
• Direct download of PDB structures from NCBI
• Quick-style options including ball-n-sticks and molecular surfaces
• Custom visualization applied to selected atoms
• Save molecule visualizations on data
• Molecule tables with 2D depiction of molecules

CHEMICAL AWARENESS

• Generate molecule 3D structure from SMILES or 2D representation*
• Automatic assignment of atom and bond properties
• Automatic binding site setup
• Chemical consistency check
• Lipinski’s rule of five check

STRUCTURE BASED DRUG DISCOVERY

• Binding pocket finder
• Easy, graphical protein target setup
• Fast track molecular docking
• Optimize ligand interactions in binding site
• Virtual screening
• Ligand binding inspection
• Calculate molecular properties
• Protein structure and binding site alignment