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Can computational tools predict crystal structures of ternary complexes accurately?
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Classroom Contents
Computational Approaches and Methodologies in Proximity Induced Pharmacology
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- 1 Intro
- 2 PROTACS induce degradation of target proteins by ubiquitination
- 3 PROTACS have advantages over traditional small molecule drugs
- 4 Structural analysis to identify non-catalytic pockets in enzyme structures
- 5 Approach identified novel pockets with chemical matter ready to be incorporated into ProxPharm compounds
- 6 Can computational tools predict crystal structures of ternary complexes accurately?
- 7 Efficiency in predicting PROTAC activity in virtual screening is unclear
- 8 Two possible strategies to optimize PROTAC screening
- 9 We hypothesized that distance could be critical for PROTAC activity
