MedChemica: When One Compound Collection Isn't Enough

According to SciBx, here's another crack at computational solutions for drug discovery: MedChemica, a venture started by several ex-AstraZeneca scientists. They're going to be working with data from both AZ and Roche, using what sounds like a "matched molecular pair" approach: Although other algorithms try to relate structure to biological function, most of the analyses look at modifications across a wide array of diverse structures. MedChemica's approach is to look at modifications in a set of similar structures and see how minor differences affect the compounds' biological activity. Al Dossetter, managing director of MedChemica, said the advantage of the company's platform is the WizePairZ algorithm that looks at pairs of fragments that are similar in structure but differ by a chemical group, such as a change from chlorine to fluorine or the addition of a methyl group. This platform, he told SciBX, captures the chemical environment of the fragment change. For example, it incorporates the fact that the effect of changing chlorine to fluorine on a molecule will depend on the surrounding structure. The result is a rule that is context dependent. The MedChemica approach applies to small molecules and uses only partial chemical structures, thus keeping compound identities out of the picture. Because the platform does not reveal compound identities, AstraZeneca and Roche can share knowledge without disclosing proprietary information. The belief is that neither company's databas...
Source: In the Pipeline - Category: Chemists Tags: In Silico Source Type: blogs