Can We Increase The Success Rate in the Drug Discovery Process?

Authors: Rafati-Afshar

Conference: 4th PGR Conference at Bournemouth University


Similarity-Based VS based on the Similarity Property Principle by Johnson and Maggiora states that a compound in a database whose activity is unknown, but is structurally similar to a compound known to be active for a specific target is likely to have the same activity as the known (active) compound. However, this is not always the case. “Similarity” is constrained by the original computational representation of the compounds. Over the last few decades there have been attempts in making systems capable of comparing and classifying compounds based on their structural and / or physiochemical properties, many of which have been successful. What the current available methods fail to consider is that similar compounds may have different roles or, to a lesser extent, that dissimilar compounds may have similar roles. The overall goal of this research is to determine an optimal computational representation of molecular structure, behaviour and activity.

Source: Manual

Preferred by: Amir Rafati-Afshar