Small Molecule Drug Design and Research

Dear Colleagues,

The last two decades have witnessed major breakthroughs in the identification of genes, gene products, metabolic pathways, and signalling pathways, as well as progress in miniaturization and robotics, enabling the development of high-throughput mechanism-based biological assays. How does one approach the challenge of generating diverse small-molecule libraries that are likely to provide robust hits against a wide variety of molecular targets and, at the same time, are sound platforms for rapid optimization, affording potent and selective chemical probes that reside within a novel and biologically relevant chemical space? Since no single library can possibly occupy the entire universe of chemical space, there is a widespread agreement that increased access to chemical diversity is needed to target the whole biological space and thus increase the number of targets that are considered “druggable”. The search for new therapeutic entities can proceed along three principal paths of exploration: random walks, building on existing active structures, and using macromolecules as templates for molecular assembly.

Furthermore, there are several practical considerations involved in the efficient production of new entities designed to provide novel chemical probes. For example, the starting materials should be readily available and inexpensive; the synthetic steps must be straightforward, efficient, and reproducible on a multigram scale, the intermediates and final target species must be readily purified, preferably resulting from clean, high-yielding reactions that require minimal purification.

Because of high attrition rates, especially during the clinical phases of drug development, more attention is needed in the early drug design process on selecting candidate drugs whose physicochemical properties are predicted to result in fewer complications during development and, hence, are more likely to lead to an approved, marketed drug. Techniques such as in vitro experiments complemented with computation methods are increasingly used in early drug discovery to select compounds with more favorable ADME and toxicological profiles.

Prof. Dr. Adel Nefzi
Guest Editor

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