Proposal for Preservation of Molecular Diversity

Dr. Shu-Kun Lin, Ciba-Geigy Limited, K-674.7.19, CH-4002 Basel, Switzerland, Tel. 0041 61 696 84 76, Fax 0041 61 696 66 51, 27 March 1995 (Present Address: Molecules / MDPI, Matthaeusstrasse 11, CH-4057 Basel, Switzerland; Phone +41 79 322 3379; Fax +41 61 302 8918; E-mail:

Recently, molecular diversity has been a topic of increasing interest (1,2). Techniques of combinatorial chemical libraries (1,2) have been developed to provide millions of compounds for pharmaceutical studies. Among many of their advantages, the similarity and the gradual variation of structures of the chemical species in combinatorial chemical libraries permit adjustments designed to optimise structure-activity relationships. However, as I have recently argued (3), the high quality of a chemical species library relies on the distinct differences of both the structures and properties of the collected compounds. These compounds in isolated form are traditionally and still routinely prepared in the laboratories and isolated from natural sources.

 The motive of this proposal stems from the observation of our practice as chemists that even though a large number of chemical species are generated around the world everyday, virtually all of them are almost simultaneously lost. Traditionally a chemical synthesis is carried out for a target compound. Consequently no precursors prepared as intermediates are regarded as worthy to be preserved. Sometimes a compound is prepared for very specific academic and industrial purposes such as a spectroscopic measurement or an enzyme-ligand binding test. Afterwards the samples may be regarded as useless and have to be discarded. In many cases such as the termination of a research project, graduation of a student, and retirement of a chemist or a professor, all the pertinent compounds accumulated may have to be discarded. This is a tremendous waste of both intellectual and human resources and a pitiful loss of the precious, high-quality molecular diversity.

 The objective of this proposal is towards the substantial preservation of chemical species synthesised in chemical laboratories and separated and isolated from natural sources such as plants and animals. I would like to appeal to colleagues and endeavour to start the co-ordination of the following activities:

 1. Organise a non-profit and independent body with the easy and free participation of all the personnel in both academic and industrial, and international chemical communities. The Organisation can be called Molecular Diversity Preservation International.

 2. Set up a permanent chemical species collection centre or centres for world-wide, systematic collection of all the well-characterised, pure chemical species, including all the intermediates, donated by anybody in the world. They should not be commercially easily available compounds. The amount of a sample can be in the range of 1kg to 1g (or even less). To ensure that there are always the listed samples available, only a certain amount (e.g., no more than 90%) of a collected compound can be removed from the centre for use. A nominal cost for use of these compounds will be charged to cover the expenditure of the Organisation and to reward the original donors.

 3. Publish Molecules. The reports submitted are accepted for publication only if the chemical species described there are correctly donated and deposited in a preservation centre. Because it may happen that a chemist obtained an interesting compound but the preparation can never be repeated or the yield is very low, such specimens are also to be collected if the supporting physical data are satisfactory. If the synthetic work is already published in a scientific journal, only the physical data will be presented, and a brief, schematic description of the synthetic route and purification procedure might be preferable. Otherwise a report may be prepared in a similar style as organic synthesis articles if the work has not been published before. This publication can be distributed at a reasonable price. (Note: for up-to-date information regarding this new journal, click here.)

 The advantage of our strategy is that the contributors take a certain responsibility for the quality of the compounds which will have been adequately described in the articles in Molecules. This publication can also serve as an advertisement to promote exchange and application of the available compounds.

 4. Set up a database for the compound collection.

 5. Management will be carried out with the connection and possible supervision of an international organisation such as the World Intellectual Property Organisation of the United Nations in Geneva, to achieve as fair and broad as possible use of this intellectual treasure. The experiences of biodiversity preservation such as seed and micro-organism collections in many countries, might be in this context useful.

 I hope this effort will prevent further loss of molecular diversity created in our laboratories. In addition, this will enable the laborious and intellectual contributions of chemists to be fully appreciated and benefited by the whole humankind. Despite many potential difficulties, I think this proposal will work if this can be supported by my colleagues. Please send your comments by mail or by FAX.


 (1) Felder, E. R. (1994). The challenge of preparing and testing combinatorial compound libraries in the fast lane, at the front end of drug development. Chimia, 48, 531-541.

 Gallop, M. A., Barrett, R. W., Dower, W. J., Fodor, S. P. A. & Gordon, E. M. (1994). Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries. J. Med. Chem. 37, 1233-1251.

 (2) In Ciba this month alone there will be two academic gatherings on topics related with combinatorial chemical libraries: Dr. Ulrich W. Heigl (Application Scientist Databases MDL Information Systems AG). Planning the Combinatorial Synthesis of 1,4-Benzodiazepines and the Use of MDL Databases. R-1045.4.42, 27.03.1995.

 Dr. Peter Schneider, Dr. Edward Felder, and Dr. Martin Looser, Combinatorial Technologies: the Medicinal Chemist's Duplo and Lego of the Future?, K-125 H?rsaal Nord, 31.03.1995.

 (3) Lin, S. -K. Correlation of entropy with similarity and symmetry, J. Chem. Inf. Comp. Sci. , 1996, 36, 367-376; Lin, S. -K. Molecular Diversity Assessment: Logarithmic Relations of Information and Species Diversity and Logarithmic Relations of Entropy and Indistinguishability after Rejection of Gibbs Paradox of Entropy of Mixing, Molecules, 1996, 1, 57-67.

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