Compound Selection and Filtering in Library Design
James A. Lumley · QSAR & Combinatorial Science · 2005
Abstract Multiple approaches exist within the literature for the generation of new active compounds against existing or new therapeutic targets, but no technique has yet provided the rich source of high‐quality ‘hit’ and ‘lead’ compounds needed by the industry. The evolution of ultrahigh‐throughput screening (HTS) and fast computer‐based virtual high‐throughput screening (VHTS), provide two contrasting techniques for the potential identification of new active hit compounds. This article considers the trends adopted in the design of large to small compound libraries and some of the recent technologies that aim to search and select from chemical space in order to focus libraries towards known chemical ligands or biological target structures. The ability to combine multiple approaches against a given therapeutic target remains the best approach for success.