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Class: Computational Methods for Chemical Biology/Drug Discovery

Jacob Durrant Lab News October 27, 2016

I’m teaching a class on computational methods for chemical biology and drug discovery today. Here are the relevant links:

  1. ZINC chemical-properties search (https://goo.gl/Clp4ud)
  2. PubChem Tanimoto search (https://goo.gl/22FmGu)
  3. DrugBank (to get the structure of a drug that interests you: http://drugbank.ca)
  4. PubChem substructure search (https://goo.gl/g1Hlvk)
  5. PubChem 3D search (https://goo.gl/YQksMW)
  6. Protein Data Bank (http://www.rcsb.org/)
  • ← Debugging: TypeScript
  • Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening →
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