Safety In-Licencing - better results sooner

In-Licensing Executives

The challenge of accurately predicting which in-licensing candidates are going to successfully progress all the way through Phase III and on to market is significant. Complex factors including efficacy, ADMET, IP, cost effectiveness, potential value, competition and fit with the corporate portfolio have to be evaluated and business critical decisions made, usually very quickly. One of the best ways to evaluate the likely activity and the scale of potential ADMET, safety and IP risks is to look for information about molecules that share similar biological activities and properties. Unfortunately this is considerably more difficult in practise, as molecules with similar activities and properties (bioisosteres) often have very different 2D structures, whilst similar 2D structures may have very different properties.

Versaphor’s tools provide In-Licensing teams with rapid insight into the likely properties of their molecules before they commit to expensive testing projects and licensing contracts. Because it uses molecular Fields rather than 2D structures, Versaphor can accurately identify bioisosteres even when they have little or no structural similarity. Either by virtual screening against databases of compounds with known ADME, toxicity and IP properties (such as the World Drug Index (WDI) and other commercial or internal collections) or by comparing structures against Field patterns of known toxicophores, Versaphor can help you answer critical questions:

How can I found out if a novel compound I am offered is likely to have ADMET issues?

FieldScreen and FieldStere both allow you to find the entire range of chemistry that is likely to be active at key biological targets. Both tools predict much more accurately than Markush structures or conventional structure searching tools which compounds are likely to share the same activity (including specific off-target toxicity related activities) even though they have different 2D structures (bioisosteres).

FieldScreen allows you to search through databases of millions of known structures (including from Derwent's WDI and many other commercial compound databases as well as your own collection) to find which known molecules are likely to have the desired activity. From a knowledge of the properties of these biologically similar molecules, you can identify patterns of toxicity and evaluate the likely ADMET risks associated with your leads.

How can I predict how my leads will interact with key toxicity targets?

Versaphor has also built a series of Field pharmacophores using compounds known to exhibit commonly encountered ADME and toxicity issues. The Field patterns associated with key toxicities such as HERG, CYP 2D6 and 3aA have unexpected features but are powerful predictors of a compound’s toxicities. By comparing lead molecules against these Field pharmacophores, Versaphor can help you evaluate and avoid any safety and ADME issues likely to be associated with your compounds. As these toxicity templates are in continuous development, we offer access to this information through our Services team.