AIM Computational exploration of small-molecule-based relationships between target proteins from different families. MATERIALS & METHODS Target annotations of drugs and other bioactive compounds were systematically analyzed on the basis of high-confidence activity data. RESULTS A total of 286 novel chemical links were established between distantly related or unrelated target proteins. These...

One pragmatic way to improve compound quality, while enhancing and accelerating drug discovery projects, is the ability to access a high quality, novel, diverse building block collection. Here, we outline general principles that should be applied to ensure that a building block collection has the greatest impact on drug discovery projects, by discussing design principles for novel reagents and ...

In this paper, we review AI research on computational discovery and its recent application to the discovery of new scientiic knowledge. We characterize ve historical stages of the scientiic discovery process , which we use as an organizational framework in describing applications. We also identify ve distinct steps during which developers or users can innuence the behavior of a computational di...