Chemoinformatics

Dear Colleagues,

Chemistry is, and has been for many years, one of the most information-rich academic disciplines. The very first journal devoted to chemistry was published as early as 1778, and the literature has grown steadily since then.  Much of the information in chemistry relates to the structures—in both two and three dimensions—of individual chemical molecules; for example, the world’s largest chemical database, the Chemical Registry, produced by Chemical Abstracts Service, now contains the structures of over 90 million distinct molecules, and there are additional millions in other public databases and in the corporate files of pharmaceutical, agrochemical, and biotechnology companies. This wealth of information has spurred the development of a specialist discipline, that of chemoinformatics, which “encompasses the design, creation, organization, storage, management, retrieval, analysis, dissemination, visualization and use of chemical information” [1].

The structure of a molecule is a prime factor in determining its physical, chemical, and biological properties, and chemoinformatics draws on techniques from areas such as graph theory, multivariate statistics, and machine learning to provide sophisticated data mining facilities to correlate such properties with structure. This Special Issue of Molecules welcomes contributions on all aspects of chemoinformatics, such as (but by no means limited to):

• Virtual Screening (e.g., docking and pharmacophore analysis, similarity and clustering methods, machine learning);
• Computational methods for lead identification and optimization (e.g., modeling and structure-activity methods, ADMET prediction, de novo design);
• High-throughput screening (e.g., assay quality control, design of screening collections);
• New algorithms and technologies (e.g., distributed processing, cloud computing, open source chemoinformatics software, visualization);
• Emerging applications (e.g., polypharmacology, chemical text mining, target drugability)
• Case studies of the implementation of any of the above.

The issue welcomes original research articles, work in progress, surveys, reviews, and viewpoint articles.

[1] Warr, W.A. Balancing the needs of the recruiters and the aims of the educators (1999). Paper presented at the 218th American Chemical Society National Meeting, New Orleans, USA.

Prof. Dr. Peter Willett
Guest Editor

Manuscript Submission Information

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