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How to optimize the fragment hit rate take protein crystals first

Chemspace
550 subscribers
380 views 4 years ago
'The application of X-ray crystallography as a primary fragment screening method has been underutilized due to the limited availability of a robust system for soaking experiments and solubility issues of fragments. The major bottlenecks in the experimental setup for crystal soaking are the sensitivity of protein crystals. CrystalsFirst overcomes this limitation using the SmartSoak® technology, which stabilizes protein crystals and enables direct crystallographic screening without trial-and-error optimization of the soaking system. With a hit rate up to 30% and numerous case studies, we demonstrate the advantages of crystallographic fragment screening as a primary method to access the best possible chemical space.' ...more
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THE HARD PROBLEMS IN EARLY DRUG DISCOVERY

11:54

PROTEIN CRYSTALLOGRAPHY DETERMINATION OF PROTEIN-LIGAND COMPLEXES FROM SCATTERED X-RAYS

15:31

FRAGMENT-BASED LEAD DISCOVERY

17:55

FRAGMENT SCREENING CASCADE

18:57

LOW OVERLAP OF FRAGMENT HITS IN BIOPHYSICAL SCREENINGS

21:21

WHY NOT START WITH CRYSTALLOGRAPHIC SCREENING IN FBDD?

25:00

MAJOR PROBLEMS OF CRYSTAL SOAKING PAIN POINTS: SPEED, RESOLUTION, NO STRUCTURE, EMPTY STRUCTURE

27:40

SOLVING THE SOAKING PROBLEM USING SMARTSOAK

30:10

CRYSTALSFIRST'S SMART MODULES

33:23

SMARTSOAK - HIGH PERFORMANCE SOAKING SYSTEMS

37:56

PH SHIFTS AND PROTONATION STATES

40:42

How to optimize the fragment hit rate: take protein crystals first

42:38

DOES THE INDUSTRY BEGIN TO ADAPT?

45:49

USE CASE: UNTAPPED CHEMICAL SPACE

46:37

RAPID STRUCTURALLY-ENABLED FOLLOW UP STRATEGY

51:26
How to optimize the fragment hit rate take protein crystals first
7Likes
380Views
2021Apr 14
'The application of X-ray crystallography as a primary fragment screening method has been underutilized due to the limited availability of a robust system for soaking experiments and solubility issues of fragments. The major bottlenecks in the experimental setup for crystal soaking are the sensitivity of protein crystals. CrystalsFirst overcomes this limitation using the SmartSoak® technology, which stabilizes protein crystals and enables direct crystallographic screening without trial-and-error optimization of the soaking system. With a hit rate up to 30% and numerous case studies, we demonstrate the advantages of crystallographic fragment screening as a primary method to access the best possible chemical space.'

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Chemspace

550 subscribers