MDL Drug Data Report, MDDR

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. 

In the published example, 502 compounds from the MDL Drug Data Report (MDDR) (26) that were active against a GPCR target and also contained a biphenyl tetrazole moiety were used to generated a privileged four-point 3D... 

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...

MDL Drug Data Report (MDDR), Elsevier MDL, version 2012.1. Accessed May 2012... 

The MDL Drug Data Report (MDDR) contains two- and three-dimensional structure and biological activity data for approximately 70000 drug candidates. Comprehensive Medicinal Chemistry (CMC) provides important biochemical properties for over 6500 bioactive compounds. 

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