Screening campaigns discovery

A particular property of the topological CATS descriptor is its speed of calculation. Thereby, the program qualifies for applications that deal with very large numbers of compounds, e.g. virtual screening campaigns in early stages of the drug discovery process. 

New approaches to source novel compounds from untapped areas of biodiversity coupled with the technical advances in analytical techniques (such as microcoil NMR and linked LC-MS-NMR) have removed many of the difficulties when using natural products in screening campaigns. As the chemical space occupied by natural products is both more varied and more drug-like than that of combinatorial chemical collections, synthetic and biosynthetic methods are being developed to produce screening libraries of natural product-like compounds. A renaissance of drug discovery inspired by natural products can be predicted.2... 

As mentioned in the previous sections of this chapter, over the past decade HTS technology has advanced to the extent that hundreds of thousand of compounds can be screened in a short period of time. The drugs shown in Scheme 19.24 came from earlier screening campaigns involving the evaluation of hundreds or perhaps thousands of compounds per month. They constitute early examples of the impact of HTS on the drug discovery process. Three successfully launched NNRTI drugs, nevirapine, delavirdine, and... 

The meta-modelling approach can automate the surveying of model space and partition local models. An ensemble of models can be more stable and reliably predictive. Since a key element of the QSAR practitioner s expertise is the selection of the appropriate method, meto-modelling can lead to more reliable automation of model discovery, as is often required in the context of large and continuously operated screening campaigns. 

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