Synthetic feasibility

Although the number of potential molecules to be made is quite large, the number of small aromatic ring systems is much smaller. A recent study identified 24,847 such ring systems and found that only 1701 have been synthesized. The remaining were subjected to synthetic feasibility calculations and more than 3000 additional ring systems were identified (Figure 3) that have never been made [26]. 

Yang ZQ, Ceng X, Solit D, Pratilas CA, Rosen N, Danishefsky SJ, New efficient synthesis of resorcinylic macrolides via ynolides Establishment of cycloproparadi-cicol as synthetically feasible preclinical anticancer agent based on Hsp90 as the target,/Am Chem Soc 126 7881-7889, 2004. 

Hydrogenation of carbon monoxide by heterogeneous catalysts has been studied for decades it was surveyed in Volume 1 of this publication. The use of homogeneous catalysts for this type of reaction is, however, of a more recent vintage, and opens new synthetic feasibilities. Conversion of carbon monoxide to two carbon atom compounds is reviewed by B. D. Dombek. 

Stepl Automatic scan over all PGVL reactions for retro-synthetic feasibility of the incoming query molecule and Disassemble the query molecule into combinations of virtual reactants. 

Peng, Z., et al. PGVL a vast virtual space of synthetic feasible compounds based on... 

In practice, an HTS collection of microclusters around diverse scaffolds provides a certain redundancy in noisy primary HTS data and facilitates the data analysis methods described above to identify active series. Recent library design efforts have shifted away from the optimal diversity approach and focus more on scaffold representation, high quality lead-like (Hann and Oprea, 2004) compounds, synthetic feasibility, and smart focused libraries to provide the best starting points for medicinal chemistry (Davies, Glick, and Jenkins 2006 Schnur, 2008). 

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