A Computational Method for Planning Complex Compound Distributions under Container, Liquid Handler, and Assay Constraints

作者：Russo Mark F^*; Wild Daniel; Hoffman Steve; Paulson James; Neil William; Nirschl David S

来源：JALA, 2013, 18(5): 391-403.

DOI：10.1177/2211068213486651

• high-throughput chemistry
• informatics and software
• chemistry informatics

A systematic method for assembling and solving complex compound distribution problems is presented in detail. The method is based on a model problem that enumerates the mathematical equations and constraints describing a source container, liquid handler, and three types of destination containers involved in a set of compound distributions. One source container and one liquid handler are permitted in any given problem formulation, although any number of compound distributions may be specified. The relative importance of all distributions is expressed by assigning weights, which are factored into the final mathematical problem specification. A computer program was created that automatically assembles and solves a complete compound distribution problem given the parameters that describe the source container, liquid handler, and any number and type of compound distributions. Business rules are accommodated by adjusting weighting factors assigned to each distribution. An example problem, presented and explored in detail, demonstrates complex and nonintuitive solution behavior.

• 出版日期2013-10