CASMedChem

THE TOPIC

THE CASMedCHEM strategy

Molecular descriptors

• Calculation and expert analysis of 2D, 3D and 4D lipophilicity descriptors to identify the best molecular determinant for any series of data.
• BIOCUBE4mf to extract 3D descriptors from molecular fields

2D and 3D QSAR models

• Application of chemometric methods widely documented in the literature

Blood-brain-barrier (BBB) passage

In many cases a drug molecule that is of potential benefit in treating brain pathologies must first penetrate the BBB. Surmounting this barriers is therefore a crucial factor in developing effective drug therapies for cerebral disorders. One of the approaches used in developing drugs that can surmount the BBB is based on the structural variation of drug molecules with the aim of decreasing their HB properties.

• Besides traditional octanol/water, we developed a method to calculate log P and log D in alkane/water system and derived descriptors. The method is described in a paper of ours ( J. Med. Chem.; 2005; 48(9); 3269-3279) and describes the prediction of BBB passive passage using molecular descriptors related to HB solutes properties