General Targeted Libraries

General Targeted Libraries are meant to be the broad pre-selection of compounds with certain biological activity from our main data base. They have been made using both receptor based or ligand based approach

Ligand Based Approach:

-  Kinase Targeted Libraries :

• 2D Fingerprint similarity methodology: over 67,000 compounds
• Docking (CDK2, GSK3, PKB, SRC (2 structures), EGFR) and subsequent general pharmacophore filtering: over 20, 000 compounds

-  Ion Channel Targeted Libraries (70,000 compounds): 2D Fingerprint similarity methodology

-  GPCR Targeted Libraries  (30,000 compounds including peptidergic GPCRs - 2,500 compounds): 2D Fingerprint   similarity

-  Nuclear Receptor Targeted Libraries :

• 2D Fingerprint similarity methodology (16 receptors): over 20,000 
  compounds
• docking and filtering by 4 pharmacophore models (Thyroid Hormone Receptor, Human Glucocorticoid (2 forms), Retinoic Acid Receptor)

-  Protease Targeted Libraries (over 37,000 compounds): 

• Cysteine protease: 2D Fingerprint similarity methodology
• Trypsin-like proteases, Factor Xa and Thrombin: pharmacophore search and virtual ligand screening
• Matrix metalloproteases, Carbonic anhydrase: pharmacophore search
• Chymotrypsin: virtual ligand screening.

Activity Targeted Libraries:

• Anticancer Targeted Libraries (32,000 compounds): 2D Fingerprint similarity methodology;
• Antibacterial Targeted Library (40,000 compounds): 2D Fingerprint similarity methodology;
• Antiviral Targeted Library (27,000 compounds): 2D Fingerprint similarity methodology;
• Analgesic Targeted Library (8,500 compounds): 2D Fingerprint similarity methodology;
• CNS Targeted Library (4,600 compounds): CNS filter.

Other Targeted Libraries

• Phosphatase  (43,000 compounds): 2D Fingerprint similarity methodology;
• HIV Protease and HIV Reverse Transcriptase (7,700 compounds): virtual ligand screening;
• Glutamate Receptors  (over 34,000 compounds): 2D Fingerprint similarity methodology;
• Methyltransferase  (76,000 compounds): 2D Fingerprint similarity methodology;
• Protein-Protein Interaction  (31,000 compounds): 2D Fingerprint similarity methodology;
• Helicase  (9,100 compounds): 2D Fingerprint similarity methodology;
• Polymerase  (25,000 compounds): Fingerprint similarity methodology;
• ATPase (5,500 compounds): 2D Fingerprint similarity methodology;
• CYP Inhibitors  (18,000 compounds): 2D Fingerprint similarity methodology;
• Hepatitis C Virus (18,000 compounds): 2D Fingerprint similarity methodology.

Recently we have also collected information on the experimental biological activity of some of our compounds. This data is presented in form of a library called Biologically Active Compounds including over 6,200 molecules.