Accelrys Pipeline Pilot

Data pipelining via enterprise server applications such as Pipeline Pilot (Accelrys/Scitegic), Inforsense, or the Talend (http //www.talend.com/) and KNIME (http //www.knime.org/) open source tools represent a powerful approach to integrate applications and develop custom functionality. As a specific application, Pipeline Pilot 7.0 includes a plate analytics collection for the development of complex plate-based data analysis and visualization protocols. 

Software, Santa Fe, NM), and Pipeline Pilot (Accelrys Software Inc., San Diego, CA)). They should always be used with caution since they are based on predefined rules that usually miss the local influence of binding site atoms (Figure 6.2). 

Analysis of the bit frequencies. Eacli bit s exact substmcture was exported as a SMARTS pattern (before folding) using the built-in fiinction of the standard molecidar fingerprint component of Scitegic Pipeline Pilot (Accelrys Software, Inc.). There were cases wheie a single bit corresponded to more than one substructure often these substructiu es were related. For the fi equency calcidations or even for illustration piuposes (see Supplementary Tables 1 and 2), one of these substructure was cliosen arbitrarily. 

Pipeline Pilot distributed by Accelrys Inc. can be used to enumerate libraries defined either by reactions or by Markush structures http //accelrys.com/resource-center/case-studies/enumeration.html, last accessed February, 2010. 

There are other architecture patterns, one of which is Pipe and Filter (Buschmann et al 1996). Pipeline Pilot of SciTegic (now part of Accelrys) is a good application of the Pipe and Filter Pattern and is widely used in the chemical information domain. 

Accelrys Scitegic Pipeline Pilot ChemMining Collection http //www.scitegic.com/ products/chemmining/ChemMining.pdf (accessed December 15, 2007). 

A key factor in chemical data analysis is the choice of chemical descriptors. Recent analyses have shown that extended connectivity fingerprint (ECFP) descriptors-an implementation of circular substructural fingerprints native to Pipeline Pilot software (SciTegic, Accelrys, Inc.) based on the Morgan algorithm (2)-are superior for many tasks. Consequendy, they tend to be employed in our analyses herein. 

Accehys Inc. 2010. Pipeline Pilot. Available at http //accelrys.coni/products/pipeline-pilot/. Accessed 2010 Mar 15. 

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