Computational Drug Design (no hypens)

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Across
  1. 4. refers to the systematic approach to designing new medications based on the knowledge of the biological target's molecular structure.
  2. 6. used to computationally analyze a very large number of compounds to select the most probable active compounds for a particular molecular target according to some pre-defined criteria.
  3. 13. numerical values associated with the chemical constitution with various physical properties, chemical reactivity, or biological activity
  4. 14. a collection of stored chemicals and the associated data about them
  5. 15. classify ligands most likely to interact favorably to a particular receptor based on ΔG of binding
  6. 16. conformation of ligand-receptor bound to each other
  7. 17. evaluating a particular pose by counting the number of favorable intermolecular interactions
  8. 18. strategy in the realm of drug discovery that focuses on the knowledge and properties of known active molecules (ligands/small chemical compounds).
  9. 19. candidate binding mode
  10. 20. hit with biological activity
  11. 22. specialized branch of computational biology/chemistry that focuses on using computational methods to assist in the design, discovery, and optimization of potential drug molecules
  12. 23. small molecule that binds to receptor
Down
  1. 1. a subset of Computer-Aided Drug Design (CADD) that utilizes the three-dimensional (3D) structures of biological targets (usually proteins or RNA/DNA) to inform the discovery and optimization of potential drug molecules.
  2. 2. sequentially combines methods based on similarity search, compound classification, and molecular descriptors exploration.
  3. 3. the relationship between the chemical structure of a molecule and its biological activity.
  4. 5. a method used in computational chemistry to predict the biological activity, physicochemical properties, or toxicity of molecules based on their chemical structure
  5. 7. used to dock a given compound into the predefined binding sites of a pool of drug targets, and to assess their binding affinity.
  6. 8. represents an drug discovery approach that allows identifying novel therapeutic uses for already approved drugs, candidate compounds under clinical evaluation, or natural products.
  7. 9. Identification and optimization of compounds that simultaneously modulate a set of targets involved in the same disease
  8. 10. the compound database is docked into a previously selected target binding site.
  9. 11. the ensemble of steric and electronic features that is necessary to ensure the optimal interactions with a specific biological target structure and to trigger (or to block) its biological response
  10. 12. large receiving molecule (protein)
  11. 21. ligand with high rank