Research on lab computer

Cheminformatics

Providing databases and tools for compound registration and inventory.

 

The Cheminformatics core supports assay development, high throughput (HTS), ultra-high throughput (uHTS), and high-content screening (HCS) activities performed at the Conrad Prebys Center for Chemical Genomics by providing databases and tools for compound registration and inventory, HTS plate formatting and tracking, HTS and HCS bioassay data processing as well as related data and information handling. Data mining and reporting are also facilitated with a user-friendly database interface. The Cheminformatics core also supports the design and obtaining of appropriate compound collections, as well as SAR follow-up of hits, hit-to-lead optimization and in silico screening through docking and other molecular modeling approaches.

 

  • Support drug discovery project with SAR analysis and SAR development using cheminformatics approaches.
  • HTS data handling, processing and reporting
  • Use computer-aided design approaches to aid in design of novel drug molecule candidates
  • Apply virtual screening to drug discovery projects
  • Help identify potential commercial sources of the compounds of your interest and their analogs
  • Assist combinatorial library design and library enumeration.

 

  • ChemInnovation’s Chemical and Biological Information System (CBIS)
  • Genedata Assay Analyser and Condoseo
  • Schrodinger’s Glide, Prime, Ligprep and MacroModel
  • Accelrys’s Pipeline Pilot and Discovery Studio
  • 32-CPU cluster for virtual screening using GOLD
  • Schrodinger's Seurat

 

For a Price List, please call (858)646-3100 ext. 3622 or email us.

Leadership

Facility Director

Contact

 

Please call (858)646-3100 ext. 3622 or use the button below to send us an email.
 

Contact the Facility

 

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