Databases developed in our group:
- MACiE: a database of enzyme reaction mechanisms.
- Protein Ligand Database: including binding energies of protein-ligand complexes.
Software developed in our group:
- PFClust a program for clustering.
- RF-Score a post-dock scoring function for protein-ligand interactions.
Datasets & Documents:
- Kirtay et al. virtual screening datasets
- Kirtay et al. QSAR & Combinatorial Science, 24, 527-536 (2005) datasets: knowledge base, strong binders,weak binders,test set & molecular weight set
- Experimental binding energies of 301 protein-ligand complexes in HTML or .xls format
- Experimental binding energies of 205 protein-ligand complexes in HTML or .xls format
- List of 'real' D-residues in the PDB
- Bitstring definitions for JCICS 41, 1617 (2001)
- Set of 140 alpha helical protein-ligand complexes for JCICS 41, 1617 (2001)
- Lists of PDB codes etc. for BLEEP and SATIS
- List of useful protein & protein / ligand databases online.
- List of EC number to PDB code to CATH code correspondences.