PocketMapper Follow-up for DEL:

Identify specific binders,
Visualise all pockets,
Deconvolute binding sites,
Embed catalogue compounds.

About PocketMapper

PocketMapper is our most sophisticated DEL follow-up system. It forms pocket maps from DEL hits revealing the many putative binding sites evident within a DEL dataset.

PocketMapper Reveals:

1. The number of pockets being bound by DEL hits.

2. The exact shape of each binding pocket when fully filled, including shallow or allosteric pockets.

3. The size and relative flexibility of each part of each pocket.

4. Locations within each pocket that strongly prefer hydrogen bond donors/acceptors, or hydrophobes.

5. Whether the proximal end of the linker is involved in binding.

6. The binding modes of surface-binding pockets (e.g. dimerisation domains or allosteric regions).

PocketMapper greatly de-risks hit identification, directs more exhaustive sampling of DEL results, and accelerates lead optimisation.

About DeepDELve

DeepDELve is a highly-optimised deep learning pipeline for virtual screening. It is used as an extension to PocketMapper, allowing fast access to novel, diverse, and inexpensive lead-like binders in catalogue space.

DeepDELve enables expansion out of the DEL space and into the billions of compounds easily accessible through our catalogue partners.

hours

To train models and search all commercial catalogues (including Enamine REAL lead-like space).

79%

hit-rate

Highest hit-rate so far (one compound ordered per scaffold, hits defined as <10µM).

90%

lower

Cost per confirmed lead, compared to resynthesis.

About ShapeRetriever

ShapeRetriever is our shape-screening pipeline, specifically optimised to use PocketMapper maps as a query. It screens into billions of our catalogue partners' high quality lead-like compounds to deliver novel chemical matter with reduced synthesis burden.

Partners

In addition to pharmaceutical and biotech companies currently undisclosed.

Contact Us

general@cambridgemolecular.ai

Cambridge Molecular Ltd
The Bradfield Centre
184 Cambridge Science Park
Cambridge CB4 0GA
England