Communicating Science 2023

Illustration of equipment used for video recordings

Lecture 13: Finishing up - recap of lecture themes

Lecture 13, concept 09: Computational design of new protein folds

Lecture 13: Study questions

Lecture 13, concept 08: A disaster in phase I trials for a new biological - TGN1412

Lecture 13, concept 07: Poly-unsaturated fatty acids (PUFAs) can rescue mutated voltage sensors

Lecture 13, concept 02: Full simulations of binding reveal kinetics & barriers

Lecture 13, concept 06: Allosteric modulation of igand-gated ion channels with different drugs

Lecture 13, concept 05: Liraglutide - a biological used to treat type-II diabetes

Lecture 13, concept 04: Strengths/weaknesses of protein/peptide drugs (biologicals)

Lecture 13, concept 03: Designing a helix to selectively bind a membrane protein

Lecture 13, concept 01: Free energy calculation provides good relative binding free energies

Lecture 12, concept 26: Docking quality depends on the input structure or homology model quality

Lecture 12: Study questions

Lecture 12, concept 29: Lead optimization for the HIV-1 protease inhibitor

Lecture 12, concept 28: Improving affinity - lead optimization

Lecture 12, concept 27: Validation with experimental co-crystal structure determination

Lecture 12, concept 25: Experimental vs. virtual (docking) high-throughput screening

Lecture 12, concept 24: Allowing ligand flexibility and producing a final ranked list

Lecture 12, concept 23: Knowledge-based (statistical) scoring on a grid is very fast

Lecture 12, concept 22: Docking scoring functions can be physical, empirical, or knowledge-based

Lecture 12, concept 21: Fragment-based drug design tries to build a drug into a pocket

Lecture 12, concept 20: Docking has limited accuracy, but achieves extreme throughput

Lecture 12, concept 19: Docking methods - find best ways to put two molecules together

Lecture 12, concept 18: Docking is virtual (computational) high-throughput screening

Lecture 12, concept 17: An example pharmacophore

Lecture 12, concept 16: A pharmacophore is a profile of a drug's average properties

Lecture 12, concept 15: Quantitative structure-activity relationship (QSAR) tries to predict drugs

Lecture 12, concept 14: Experimental high-throughput screening to test 500,000 molecules