< CADD services >

We believe Drug design should be based on biological targets: that is, based on mechanisms. Drug targets are key molecules involved in particular metabolic or signaling pathways that are specific to disease conditions or pathologies, or to the infectivity or survival of microbial pathogens. Drugs may be designed that bind to active regions and inhibit these key molecules. Drugs have to be designed in such ways as not to affect any other important molecules that may be similar in appearance to the key molecules. Based on this understanding, we offer the following CADD services:

•  Structure-based drug design

1. receptors' structure binding features, flexibilities, and active sites footprint analyses
2. homology, conformation, and molecular alignment analyses
3. manual or automated docking and binding affinity analyses
4. MM and MD analyses
5. 3D QSAR

•  Ligand-based drug design

1. In case no target structure is available or required by a client, the following design services are offered:
2. privileged or scaffold analyses
3. 2D SAR analyses
4. library diversity analyses
5. clustering or other multivariable analyses
6. HTS data mining
7. Progressive screening analyses
8. 3D substructures, conformations, pharmacophores analyses
9. metabolic and physiochemical stability analyses
10. Experimental design, such as, the Topliss tree analyses