CSD-CrossMiner

Match Molecules to Targets through Intuitive, Interactive Data Mining

The CSD-CrossMiner software allows you to build pharmacophore queries and simultaneously mine the CSD, PDB, and your proprietary structural data to quickly identify off-target effects, alternative scaffolds, similar binding sites, interaction motifs, bioisosteres, and more.

Advance your hit to lead and lead optimization steps with this deep understanding of interactions in your system of interest.

Features

Intuitive pharmacophore searching

Easily build and modify queries around key pharmacophore features, to search for proteins and ligands the way you see them. Define key features like H-bond acceptors and donors, rings, halogens, and heavy atoms, then find proteins or ligands which match this pattern.

Search your proprietary data

Examine your database in a new way. Mine your in-house structural database with pharmacophore search in CSD-CrossMiner to put the knowledge to work, and even uncover new uses for old structures.

Customise feature definitions

Control your search and explore new chemistry with custom features to improve search granularity based on your needs.

Interactive user interface

Change your hypothesis on the fly, and get instant results as your search evolves. Immediately understand how each feature impacts your results.

CSD and PDB databases included

Start with the key global structural databases for proteins and small molecules already set up.

Excluded volume

Cut the noise by removing occupational volume. This acts like a "NOT" function, to filter results based on your knowledge of the target and binding site. Or use it to explore new areas by blocking those already tested.

Included in
  • CSD-Discovery
  • CSD-Enterprise
Fields
  • Academic Research
  • Agrochemical
  • Pharmaceutical Software
Use Cases
  • Discover New Molecules
  • End-to-End Molecular Design
Demonstrating ConQuest software for searching the CSD on a laptop

Match Molecules to Targets with Pharmacophore Data Mining

Watch this 2-minute video to learn how the CSD-CrossMiner can help you:

• Generate pharmacophore search queries

• Mine the CSD and PDB plus your proprietary data to find matching structures

• Understand how changes affect docking

• Find alternative scaffolds or side chains to develop your drug structure

FAQs

Yes–use the excluded volume setting like a “not” function for areas of the target you know are occupied, or to direct your search to alternative areas.

You can export or save the results returned from any pharmacophore search.

No, but you can exclude areas if required.

The search is based on pharmacophore features–including hydrogen bond acceptors, heavy atoms, hydrophobes, planar and non-planar rings, halogens, and more.

Yes–inter and intra-molecular constraints can be set.

Yes–you can export a query in PyMol and view it on other visualisers if required.

No–you must set the filters before starting, not during the search.

However, you can alter the search anytime, with results instantly updating as your search evolves.