Chemoinformatics
A special issue of Informatics (ISSN 2227-9709).
Deadline for manuscript submissions: closed (15 October 2015) | Viewed by 8345
Special Issue Editor
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
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
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 Informatics 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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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. Informatics is an international peer-reviewed open access quarterly journal published by MDPI.
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Keywords
- activity cliffs
- CADD
- CAMD
- chemical data mining
- chemical text mining
- computer-aided drug discovery
- computer-aided molecular design
- computer-aided synthesis design
- docking
- ligand-base virtual screening
- molecular diversity analysis
- molecular similarity
- pharmacophore mapping
- property prediction
- similarity searching
- structure-based virtual screening
- substructure searching
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Related Special Issue
- Chemoinformatics in Molecules (12 articles)