Molecules, Molbank and ECSOC

Esteban Pombo-Villar

Preclinical Research, Novartis, 4002 Basel, Switzerland. Phone +41 61 324 9865, fax +41 61 324 9794, e-mail [email protected]

Received: 10 January 1999 / Published: 12 February 1999

When the idea of an electronic journal Molecules (ISSN 1420-3049)(http://www.mdpi.org/molecules), which would encourage the submission of chemical samples for their preservation emerged, many thought it would be impractical, and would go the way many ideas go: it would be forgotten. Thanks to the effort and dedication of its founder, Dr. Shu-Kun Lin, and the support of many colleagues, Molecules is a reality, and starts today publishing its fourth volume.

Molecules aims to provide a service to the chemical community, by publishing full documentation of experimental procedures and physical data, but also by encouraging the preservation of the samples of the compounds that allowed the generation of such data. The need for such a service has become apparent, in the archives of the MDPI rest over 10,000 samples. Within Molecules, the special section Molbank (http://www.mdpi.org/molbank/) provides a forum for publishing short papers containing data on single compounds, obtained either by isolation or synthesis procedures. The extracting of information from these publications in a wide variety of electronic indexing services allows worldwide and easy access to this information, and creates a virtual library of extant compounds with their properties.

Until fairly recently, most chemists were concerned with the study of individual substances and their properties. In certain cases the properties of a collection of compound were of interest, but the number of substances involved was still small. For example, studies of quantitative structure-property relationships dealing with several hundred of molecules were exceptional, most studies dealt with only a few dozen compounds. With the advent of combinatorial chemistry and high-throughput screening methodologies, understanding and predicting the properties of collections of a large number of compounds come to the foreground, not least for the applications to medicinal and bioorganic chemistry, catalysis, and materials science. In medicinal chemistry, for example, the goal of obtaining a drug can be approached by the painstaking classical optimization procedures, or the iterative use of focussed compound libraries. Clearly, these approaches are complementary, but present different challenges to the handling of information, prediction of substance properties, and characterization of the compounds, as well as the more obvious synthetic challenges. Combinatorial chemistry has advanced enormously over the last few years, allowing the use of many more scaffolds, side-chains and chemistries, making a practically infinite number and variety of compounds possible. This armamentarium will continue to increase, so the main question will be how to decide which compounds to make. Molecules will therefore continue to publish contributions to the definition of molecular diversity, property prediction, library design and information handling, which will address this important need.