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 9/1/2017. Currently 825 links.

Last additions

  • SeeSAR. Program for interactive, visual compound promotion and optimization. It include PD and PK parameters and can be linked to other modules for physicochemical and ADME. Distributed by BioSolveIT.
  • LigQ. LigQ provides a full pipeline for setting-up structure-based virtual screening: determination of best structure and ligand binding pocket for a desired protein, search of known binders and potential ligands known to bind to similar protein domains, selection of a small set of commercial compounds enriched in potential binders, and preparation of ligands for virtual screening. Proposed as free web services by the University of Buenos Aires, Argentina.
  • PUMA. Free web services that help at visulizing chemical space by computing molecular properties of pharmaceutical relevance, such as Murcko scaffolds, and performing diversity analysis. Developed and provided by the Department of Pharmacy of Universidad Nacional Autónoma de Mexico, Mexico.
  • FAME2. Program to predict site of metabolism and regioselectivity of CYP450 oxidation. Machine learnin approach relying on randomized trees and simple 2D descriptors. Software package free of charge from the Department of Computer Science, Center for Bioinformatics, Universität Hamburg, Germany.
  • Phosfinder. Method for the prediction of phosphate-binding sites in protein structures. provided by the University of Rome.
  • iPred. iPred scans the surface of a protein structure and identifies potential "hot spots" for protein-protein interaction. Predictions are based on a knowledge-based potential of local residue preferences. Developed and provided by ETH Zurich, Switzerland.
  • PhAST. A string-based approach (Pharmacophore Alignment Search Tool) to virtual screening utilizing topological molecule information. It reduces each molecule to an unambiguous linear representation (text string) by describing its potential pharmacophore pattern. Developed and provided by ETH Zurich, Switzerland.
  • SPiDER. This web servers merges the concepts of self-organizing maps, consensus scoring, and statistical analysis to identify targets for both known drugs and computer-generated molecular scaffolds. The approach can be included in de novo drug design to obtain target-binding confidence in the proposed new chemical entities or to redirect stalled drug discovery projects. SPiDER is suited for predicting the macromolecular targets of phenotypic screening hits and natural products and complements the tools available for drug repurposing. Developed and provided by ETH Zurich, Switzerland.