Genome Annotation
Proteome Annotation
Potential Targets
Protein Structure
siRNA/miRNA
Lead Optimization
QSAR
Docking
Pharmacophore
Chemical Databases
Molecular editors
Combinatorial chemistry
Structure Optimization
Chemical clustering
Descriptor Calculation
ADMET Filters
Pharmainformatics
Clinical Informatics
Expermentalists
Virtual Trainees/Jobs
Software Developers
Library Interfaces
Meta Servers
Publishing Document
Data on M.tb.
Core Team
Contact Address
History of CRDD
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Docking
Docking is an in silico technique of determining the molecular structure of complexes formed by two or more molecules without the need for experimental measurement. With the rapid increase in available structures biomolecules, this technique can be exploited to model complexes of biological interest. Docking is an invaluable tool for drug designing.
Computational resources of this area have been classified in following categories:
Downloads
| Name | Description |
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AutoDock
| predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure |
| DOCK
| predict binding modes of small molecule-protein complexes |
| DOT | dock macromolecules, including proteins, DNA, and RNA |
| 3D-Dock
| Predictive protein-protein docking |
| GRAMM
| Protein-Protein Docking and Protein-Ligand Docking |
| Hex
| Protein Docking Using Polar Fourier Correlations |
| ZDOCK | rigid-body docking program
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Web Servers
| Name | Description |
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RosettaDock
| predicts the structure of a protein-protein complex from the individual structures of the monomer components |
| Cluspro
| Filtering, Clustering, and Ranking Protein-Protein Complexes |
| ZDOCK
| Fast Fourier Transform based protein docking program |
| HEX
| Protein Docking Using Polar Fourier Correlations |
Links
| Name | Description |
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Q-site finder | ligand binding site prediction method |
| BIND | Biomolecular Interaction Network Database |
| Binding Interface Database | organizes the vast amount of protein interaction information into tables, graphical contact maps and descriptive functional profiles. |
| KEGG LIGAND Database |
KEGG LIGAND Database |
| SCOPPI | database of all domain-domain interactions and their interfaces derived from PDB structure files and SCOP domain definitions. |
| CAPRI
| Critical Assessment of PRediction of Interactions |
Libraries
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