Database MDL Drug Data Report

MDL (2006) MDL drug data report database (accessed December 2006). 

The MDL Drug Data Report Database is available from MDL Information Systems, Inc. (Accessed at http //www.mdl. 

While not convincing from a statishcal perspective, the results in this section are consistent with a trend high-activity molecules published in the past decade of medicinal chemistry literature are more likely to be found in the large, hydrophobic and poor solubility corner of chemical property space. These results are not consistent with, for example, cell-based [41] and median-based [42] partihoning of biologically active compounds however, such analyses were performed in the presence of inactive compounds selected from MDDR[41] or ACD [42], with quite probably unrelated chemotypes. ACD, the Available Chemicals Directory [43], and MDDR, the MDL Drug Data Report [43], are databases commonly used by the pharmaceuhcal industry. 

Interestingly, the PRCC is relatively free of compounds that violate Lipinski s Rule of Five (ROF) [15] as shown in Table 13.1. Similar ROF behavior has also been observed by Oprea [16] for other compound databases including the ACD and the MDDR (MDL Drug Data Report, MDL Information Systems, San Leandro, CA). 

Most prediction tools for druglikeness use the MDL Available Chemicals Directory (ACD) [89] as a list of nondrugs and one of three databases as a list of drugs MDL Drug Data Report (MDDR) [89], MDL Comprehensive Medicinal Chemistry (CMC) [89], or Derwent World Drug Index (WDI) [90]. 

In recent years, both the electronic access to public documentation sources and the increase in the number of data generated and reported have facilitated the construction of pharmacologically annotated chemical databases. For example, the MDL Drug Data Report (MDDR)... 

We have evaluated the various approaches described above by means of simulated virtual screening searches on the MDL Drug Data Report (MDDR) database. After removal of duplicates and molecules that could not be processed using local software, a total of 102 535 molecules were available for searching. These molecules were represented by 988-bit Tripos Unity 2D fingerprints, and searched using the eleven sets of active compounds detailed in Table 1. 

A reference database of chemical structures, annotated by therapeutic indication or mechanism of action. For the purpose of illustration, we used the MDL Drug Data Report (MDDR) (11) which contains 65,367 molecules organized in 249 sets (tee Note 1). 

Fig. 15.4-6 Analysis of privileged scaffold-target matrix of monoamine CPCR ligands. For each CPCR ligand assigned in the MDL Drug Data Report (MDDR) database to a specific monoamine CPCR subtype, the Bemis-Murcko frameworks were generated. The lists of frameworks were then combined and duplicates were eliminated. The comprehensive list of unique frameworks define the row vector of the matrix, and the CPCR subtypes were arranged to the column vector. The matrix...

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