Directory of computer-aided Drug Design tools

Click2Drug contains a comprehensive list of computer-aided drug design (CADD) software, databases and web services.
This short list contains only the latest additions to the entire directory.
If you think that an interesting tool is missing in this list, please contact us.

Updated on 6/26/2017. Currently 826 links.

Last additions

  • Blind Docking Server. A web-based tool to run molecular docking on the whole surface of the protein. The calculation are based on a customized version of Autodock Vina. Results and analyses can be explored on-line or downloaded. Some services are free, other are cost-based. Developed by the Bioinformatics and High Performance Computing Research group at the Universidad Católica San Antonio de Murcia (UCAM), Spain.
  • PLiP. Web service and command line tool for fully automated characterization and analysis of non-covalent interactions between proteins and ligands in 3D structures. Developed by the Technische Universität of Desden, Germany.
  • Ligplot+. Java interface of Ligplot, a program for automatic generation of 2D ligand-protein interaction diagrams. Developed and proposed free-for-non-profit by the European Bioinformatics Institute (EMBL-EBI).
  • LeView. Java program that to generate 2D representations of ligands and their environments and binding interactions for PDB entries. It can be used automatically (in command line) or interactively (with a graphical interface). Provided free of charge by the Institut Pasteur de Lille, France.
  • ProteinPrepare. a web application designed to interactively support the preparation of protein structures. Users can upload a PDB file, choose the solvent pH value, and inspect the resulting protonated residues and hydrogen-bonding network within a 3D web interface. Provided by Acellera, Ltd.
  • PrimaDORAC. A free Web Interface for the Assignment of partial charges, chemical topology, and bonded parameters in small molecules to be used in molecular mechanics or molecular dynamics calculations. Provided by the University of Florence, Italy.
  • RA. Way2drug RA is a web-service for in silico prediction of reacting atoms. Prediction of sites of transformation for drug-like compounds for nine classes of metabolic reactions. Provided by the Institute of Biomedical Chemistry, Moscow, Russia