External Resources

Computational Resources

  • Computational Sources for Drug Discovery (CSDD): an important module of the in silico module of OSDD. The CRDD web portal provides computer resources related to drug discovery on a single platform.
  • Open Source Drug Discovery (OSDD): aims to provide affordable healthcare for neglected diseases. OSDD is an open innovation translational research platform for both computational and experimental technologies, where all the projects and the research results are reported on the web based platform SysBorg 2.0, enabling independent researchers to freely share their work, discuss, and collaborate through the internet.
  • SWISS-MODEL: a fully automated protein structure homology-modelling server, accessible via the ExPASy web server, or from the program DeepView (Swiss Pdb-Viewer). The purpose of this server is to make protein modelling accessible to all life science researchers worldwide.
  • ZINC: a free database of commercially-available compounds for virtual screening. ZINC contains over 230 million purchasable compounds in ready-to-dock, 3D formats. ZINC also contains over 750 million purchasable compounds you can search for analogs in under a minute.

Databases and Knowledge Hubs

  • ChEMBL: a manually curated database of bioactive molecules with drug-like properties. It brings together chemical, bioactivity and genomic data to aid the translation of genomic information into effective new drugs.
  • DrugBank: a unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information
  • DrugHunter: deep dives and mini-reviews about where drugs come from and how they work.
  • Drug Repurposing Hub: a best-in-class drug screening collection with more than 3,000 clinical drugs. The Repurposing Hub information resource contains extensive curated annotations for each drug, including details about commercial sources of all compounds.
  • Human Protein Atlas: a Swedish-based program initiated in 2003 with the aim to map all the human proteins in cells, tissues and organs using integration of various omics technologies, including antibody-based imaging, mass spectrometry-based proteomics, transcriptomics and systems biology.
  • Illuminating the Druggable Genome (Pharos): program is to identify and provide information on proteins that are currently not well studied within commonly drug-targeted protein families. Pharos is the the user interface to the Knowledge Management Center (KMC) for the Illuminating the Druggable Genome (IDG) program funded by the National Institutes of Health (NIH) Common Fund. (Grant No. 1U24CA224370-01).
  • Kinase-Ligand Interaction Fingerprints and Structures database (KLIFS): a database that revolves around the protein structure of catalytic kinase domains and the way kinase inhibitors can interact with them. Kinase structures and the binding mode of kinase ligands can be directly compared to each other.
  • PKIDB: a curated, annotated, and updated database of protein kinase inhibitors in clinical trials.
  • PubChem: the world’s largest collection of freely accessible chemical information. Search chemicals by name, molecular formula, structure, and other identifiers. Find chemical and physical properties, biological activities, safety and toxicity information, patents, literature citations and more.
  • Molport: chemical sourcing made simple. MolPort was created in 2006 to help scientists accelerate drug discovery by streamlining locating compounds and their suppliers and handling the ordering process.
  • RCSB Protein Data Bank: powered by the Protein Data Bank archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis to health and disease.