Competitive workflow

Cartmell J, Enoch S, Krstajic D, Leahy DE. Automated QSPR through competitive workflow. J Comput Aided Mol Des 2005 19 821-33. 

Cartmell, J., Enoch, S., Krstajic, D. and Leahy, D.E. (2005) Automated QSPR through competitive workflow. Journal of Computer-Aided Molecular Design, 19, 821-833. 

Symyx entered this competition in 1997 in collaboration with Hoechst with the goal of creating and validating primary and secondary synthesis and screening technologies and the use of this workflow to broadly explore mixed metal oxide compositions so as to discover and optimize new hits . The initial goal was a 10-fold increase in the space-time yield relative to the state-of-the-art MoVNb system for the ethane oxidative dehydrogenation reaction to ethylene. 

Coma++ is available for free for research purposes, and hundreds of institutes worldwide have used and evaluated the prototype. Surprisingly, the default match workflow of Coma++ (combining four metadata-based matchers) proved to be competitive in many diverse areas, particularly for matching XML schemas (Algergawy et al. 2009), web directories (Avesani et al. 2005), or even meta-models derived from UML (Kappel et al. 2007). Coma- — - successfully participated in the ontology matching contest OAEI 2006. 

Despite the extensive use of ADME-PK screens in drug discovery, there is no one correct or standardized workflow for drug discovery. Often, ADME screening strategies are dictated by specific needs of the discovery program (i.e., therapeutic area, competitive landscape), recent precedent (i.e., success, failure), and/or the chemistry and disposition of a series of lead compounds. 

Figure 4.7 In-lysate chemical proteomics workflow, (a) Sample preparation from disease-relevant cellular lysate or tissue (b) competition with investigational compound active and inactive of the identical chemotype ...

Multiscale methods have started to appear, and show considerable promise. However, the link with upscaling approaches has not been clarified, and it may be the case that, as yet undiscovered upscaling workflows, are competitive. Multiscale methods are an area of growing academic interest, with substantial academic projects starting at several universities around the world. 

---