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Additional resources for Virtual Screening
The model shows that the probability of observing a useful interaction event decreases when molecules become increasingly complex. This suggests that less complex molecules, in accordance with leadlike criteria, are more likely to turn into hits (albeit weaker) serving as common starting points for the successful discovery of drugs. Another aspect underlining the importance of leadlike properties is associated with the fundamental shift in the screening paradigm in drug discovery from functional biological assays to biochemical assays.
2 Concepts of Chemical Space Despite the fact that the term chemical space has received widespread attention in drug discovery, only few concrete deﬁnitions have been proposed. Lipinski suggested that chemical space can be viewed as being analogous to the cosmological universe in its vastness, with chemical compounds populating space instead of stars . More concrete, chemical space can be deﬁned as the entire collection of all meaningful chemical compounds, typically restricted to small organic molecules .
Notably, the close relationship between the CRTH2 and AT1/AT2 receptors was not revealed by their full-length sequence homology. Small molecule antagonists for SSTR5 were identiﬁed by starting with a known histamine H1 antagonist, after a chemogenomics analysis had shown a close similarity between SSTR5 and opioid, histamine, dopamine, and serotonin receptors . The same strategy has also been proposed to identify ligands for several orphan GPCRs . A more elaborate chemogenomics approach, thematic analysis, has been developed by Biofocus to better characterize the binding regions across a range of different GPCRs .