ACD database

AmpC P-Lactamase. A map of hot spots was constructed from the X-ray structure of AmpC P-lactamase and a university version of the program DOCK was used to search for noncovalent inhibitors in 229,810 compounds of the ACD database. Of 56 tested compounds three had values <650pM, for example, compound 41 Ki = 26pM Fig. 16.6) [117]. The experimental X-ray structure of its complex with AmpC P-lactamase closely resembles the predicted binding mode. 

II. Products Summary Daylight provides chemoinformatics tools and databases for life sciences. Daylight s product portfolio includes DayCart, THOR database, Merlin exploratory data analysis, ACD database, MedChem database, SPRESI database, WOMBAT database, World Drug Index database. 

Recursive partitioning, also known as the decision tree approach, is another powerful method to extract knowledge from a database. Wagener and Geerestein have explored the WDI and ACD databases to train a decision tree for the discrimination of drugs and nondrugs (28). Figure 6.4 shows a partial decision tree derived by the authors. One rule derived from this partial tree is, for example, if a compound possesses no alcohol and a tertiary aliphatic amine but no methylene linker between a heteroatom and a carbon atom, it is not... 

Figure 6.14. Compounds identified from the ACD database through superstructure search.

Figure 6.15. Compounds identified from the ACD database through similarity search using 60% similarity as threshold. The lower the specified similarity the higher the number of hits identified.

In order to decide whether this model is correct, we have been searching the ACD database of commercially available compounds by use of two-dimensional search techniques with visual inspection of the hits [6]. Possible candidates were optimized and compared to the model. By this method, one single compound (4) was found that fits into the model. The enantiomers of 4 were separated, and one enantiomer showed some in vitro inhibitory activity (see Table 1) the other was inactive. 

ACD database and program MACCS supplied by Molecular Design Ltd. San Leandro, CA. 3-D-database programs were not available to us... 

When applied to the MDDR and CMC databases, this filter classified almost 70% of molecules as drug-Uke, while in the Advanced Chemistry Development (ACD) database only 36% of molecules were found to be drug-Uke. The advantage of this filter is that it provides a detailed structural reason for classifying molecules as drugs or non-drugs. 

CE and for developing methods based on chemical structures and retained chromatographic knowledge. Package is integrated with ACD/Spec Manager (MS, NMR, IR, UV-Vis) and with ACD database for log P, log D, and pKa. Able to import data from major chromatography data systems. HPLC system for automated method development ... 

Meanwhile, there are several public drug databases that lend themselves to examination for possible property patterns intrinsic to drags. Several pattern recognition approaches have been tried in which a computer is presented with examples of drugs (molecules from drag databases) and nondrags (typically, ACD database cleaned... 

Several types of artificial neural networks have been used as pattern recognition engines. In general, neural networks are mathematical models that emulate some of the observed properties of biological nervous systems, in particular the ability to learn complex relationships. Examples of drug-like molecules were taken from the WDI, CMC or MDDR databases, while compounds from the ACD database exemplified nondrugs. Molecules were represented by a large number of descriptors, such as ISIS... 

Figure 8 On the left is displayed the shape and the conformation of methotrexate as it is bound at the active site of dihydrofolate reductase (extracted from the Brookhaven Protein Data Bank database). On the right is the image with the results of a shape-based search on the ACD database the top 20 hits are overlayed (commercially available compounds)...

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