Safety teams

Versaphor’s tools provide Safety teams with rapid insight into the likely properties of their molecules before they commit to expensive testing projects and licensing contracts. Either by virtual screening against databases of compounds with known ADMET properties (such as the World Drug Index 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 my novel compound 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 Thomson Reuters’ World Drug Index 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 3A4 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.

How can I overcome a specific ADMET issue?

FieldStere enables you to identify bioisosteric replacements for parts of your molecules so that key elements of the scaffold can be preserved while undesirable portions of the molecule are replaced. Because FieldStere compares structures using Fields, it will identify structures with similar biological activities and properties regardless of their structural diversity. FieldStere finds and clusters its suggested bioisosteres by chemical scaffold, making it easier to see the different chemotypes and understand whether they will present any ADME, toxicity or IP challenges.