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Lobanov & Agrafiotis 1 Combinatorial Chemistry & High-Throughput Screening., in press
 

Summary: Lobanov & Agrafiotis 1
Combinatorial Chemistry & High-Throughput Screening., in press
Scalable Methods for the Construction
and Analysis of Virtual Combinatorial
Libraries
Victor S. Lobanov*
and Dimitris K. Agrafiotis
3-Dimensional Pharmaceuticals, Inc., 665 Stockton Drive, Exton, PA 19341, USA
ABSTRACT
One can distinguish between two kinds of virtual combinatorial libraries: "viable" and
"accessible". Viable libraries are relatively small in size, are assembled from readily available
reagents that have been filtered by the medicinal chemist, and often have a physical counterpart.
Conversely, accessible libraries can encompass millions or billions of structures, typically include
all possible reagents that are in principle compatible with a particular reaction scheme, and they
can never be physically synthesized in their entirety. Although the analysis of viable virtual
libraries is relatively straightforward, the handling of large accessible libraries requires methods
that scale well with respect to library size. In this work, we present novel, efficient and scalable
techniques for the construction, analysis, and in silico screening of massive virtual combinatorial
libraries.
*

  

Source: Agrafiotis, Dimitris K. - Molecular Design and Informatics Group, Johnson & Johnson Pharmaceutical Research and Development

 

Collections: Chemistry; Computer Technologies and Information Sciences