OREANDA-NEWS. Cyprotex PLC (AIM:CRX), a specialist Contract Research Organisation (CRO), announced today the launch of chemTarget, a virtual screening tool for predicting biological target interaction directly from chemical structure. Understanding the affinity of binding to the intended therapeutic target is important in determining the potential therapeutic activity of molecules being developed, whilst analogous information on non-target proteins can indicate the potential for unwanted side-effects. chemTarget is used to train models on existing affinity data; models can be built which are specific to individual targets and to specific chemical series being evaluated. By modelling closely related chemistry the accuracy of the model is increased. The models will be built through collaboration with specialists in our Scientific Computing Group.

Although drug interaction with a target is highly dependent on the strength of interaction or affinity, the concentration of the drug at the target binding site is also an important factor. A key feature of chemTarget is that it can be used in conjunction with our human pharmacokinetic predictor, chemPKTM. Models produced by chemTarget predict the strength of interaction while chemPKTM can be used to predict drug concentrations in organs and tissues. Together, these technologies allow prediction of in vivo target engagement from chemical structure alone.

Dr Anthony Baxter, Cyprotex's Chief Executive Officer, comments: "Combining our new chemTarget in silico capabilities with our existing chemPKTM workflow provides a unique solution for predicting in-depth biological target engagement parameters. These tools will provide valuable information for medicinal chemists and drug discovery teams which, in turn, can be used to prioritise chemical synthesis and in vitro testing."