RECAP procedure

Resulting fragments are clustered and reclassified into sets of monomers for subsequent library design. The RECAP procedure derives not only suitable chemotypes but also appropriate building blocks for scaffold decoration. Since the monomers are extracted from biologically active compounds, there is a high likelihood that new molecules derived from them will contain biologically important motifs. 

Lewell XQ, Judd DB, Watson SP, Hann MM. RECAP—retrosynthetic combinatorial analysis procedure a powerful new techniqne for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J Chem Inf Comput Sci 1998 38 511-22. 

Just to recap on the procedure, add a couple of drops of D2O to your solution, and shake vigorously for a few seconds. Note that with CDCI3 solutions, the best results are obtained by passing the resultant solution through an anhydrous sodium sulfate filter to remove as much emulsified D20 as possible. (Note... 

Figure 8.12 Retrosynthetic combinatorial analysis procedure (RECAP).

Another way to obtain a library of fragments is to decompose a known database of drug- or lead-like molecules by /j gMifo-retrosynthetic rules like RECAP (Retrosynthetic Combinatorial Analysis Procedure).The RECAP bond cleavage procedure consists of eleven bond cleavage types shown in Figure 7.3. This approach has several advantages ... 

To recap Equation (10.15) was derived by assuming a representative shape (Fig. 10.12a), from which the surface curvature was calculated as a function of geometry [Eq. (10.13)]. A flux equation [Eq. (10.11)] was then assumed and integrated to yield the final result. By using essentially the same procedure, the following results for other models are obtained. 

In a similar effort, researchers from the same company used AstraZeneca data and ADMET properties, namely, solubility, plasma protein binding, and lipophilicity (log D) from a pool of 50000 molecules in total [16]. In particular, a set of approximately 9000 side chains was identified by applying the fragmentation rules proposed in Retrosynthetic Combinatorial Analysis Procedure (RECAP) [26]. The MMPs were then generated easily by identifying compounds that contain any of the aforementioned predetermined Ust of side chains. The authors reported the most frequent side chain replacements, as well as the replacements that lead to an increase of the average property value, although their statistics were based on relatively low numbers of observations for each replacement (11-77). 

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