Raymond L. Lam

Learn More
Discovery of a new drug involves screening large chemical libraries to identify active compounds. Screening efficiency can be improved by testing compounds in pools. We consider two criteria to design pools: optimal coverage of the chemical space and minimal collision between compounds. Five pooling designs are applied to a public data set. We evaluate each(More)
One of the first steps of drug discovery is finding chemical compounds with some activity for the chosen biological target. This search is often done by randomly screening very large numbers of compounds, thousands to hundreds of thousands. In contrast, we propose a cell-based analysis method that guides selection of compounds for screening. Starting with a(More)
Initial leads for drug development often originate from high-throughput screening (HTS), where hundreds of thousands of compounds are tested for biological activity. As the number of both targets for screening and compounds available for screening increase, there is a need to consider methods for making this process more efficient. One approach is to screen(More)
Discovery of a new drug involves screening large chemical libraries to identify active compounds. Screening efficiency can be improved by testing compounds in pools. We consider two criteria to design pools: optimal coverage of the chemical space and minimal collision between compounds. Five pooling designs are applied to a public data set. We evaluate each(More)
The concepts of diversity and similarity of molecules are widely used in quantitative methods for designing (selecting) a representative set of molecules and for analyzing the relationship between chemical structure and biological activity. We review methods and algorithms for design of a diverse set of molecules in the chemical space using clustering,(More)
  • 1