What does "Activity Cliffs" mean?
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Activity cliffs are pairs of similar chemical compounds that differ only slightly in their structure but show a big difference in how well they work with a certain target, like a protein in the body. This unexpected behavior makes it hard for scientists to predict how effective these compounds will be based on their structure alone.
Importance of Activity Cliffs
Understanding activity cliffs is important because they represent a significant source of errors in predictions made by models that evaluate how compounds work. When researchers try to find new drugs or improve existing ones, overlooking these cliffs can lead to misleading results.
Challenges in Prediction
Current prediction models often struggle to accurately identify activity cliffs. This happens because when both compounds in a pair are unknown, the models tend to miss the differences in their effectiveness. However, if they know the effectiveness of one compound, their ability to identify the cliff becomes much better.
Improving Prediction Models
To address this issue, researchers are looking into new training methods for models. One promising approach involves using twin networks, which could help improve the models' ability to detect activity cliffs and enhance their overall effectiveness in predicting how compounds will perform.