Special Issue "Chemoinformatics"
Deadline for manuscript submissions: closed (15 October 2015)
Prof. Dr. Peter Willett
Information School, The University of Sheffield, Regent Court, 211 Portobello, Sheffield, S1 4DP, UK
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Interests: bibliometrics, bibliometric methods for the evaluation of research productivity; chemoinformatics, in particular the use of clustering, graph theory, and machine learning methods for the processing of databases of chemical and biological structures
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” .
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. 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
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- activity cliffs
- chemical data mining
- chemical text mining
- computer-aided drug discovery
- computer-aided molecular design
- computer-aided synthesis design
- ligand-base virtual screening
- molecular diversity analysis
- molecular similarity
- pharmacophore mapping
- property prediction
- similarity searching
- structure-based virtual screening
- substructure searching