Å·ÃÀAV

• Novel methodologies and technologies in the broader chemical and biological sciences (for example, enabling synthetic chemistry, chemical biology, -omics sciences, nanoscience) with application to drug discovery, target identification or elucidation of the mechanism of action. Biological studies should present sufficient innovation with respect to the chemistry.
  
  
• Computational studies are welcome where they significantly advance medicinal chemistry knowledge. Studies that use established computational methods should include an original prediction and be accompanied by new experimental data which validates the prediction made. Studies that report novel computational methodology must demonstrate its use in medicinal chemistry through comparison with experimental data. Computational research that does not clearly relate the results obtained to experimental data or that has no demonstrated utility (or where the utility is unlikely to advance the field significantly) is not suitable for Å·ÃÀAV Medicinal Chemistry. Docking studies presented without experimental data are not suitable for publication in the journal.
  
  
• Studies that examine the effect of the molecular structure of a compound on pharmacokinetic behaviour and pharmacodynamics.
  
  
• Studies that present new insights into drug design based on analysis of existing experimental datasets or new theoretical approaches if supported by experimental evidence.
  
  
• Studies presenting new drug delivery systems with novel chemical agents are welcomed, in particular those that involve chemical modification of the delivery system of conjugation with novel delivery vectors. Those that focus solely on formulations of known drugs are not suitable for publication in Å·ÃÀAV Medicinal Chemistry.

Note that studies where new or existing compounds are tested as pharmacological agents will only be considered if they are carried out in the presence of clear positive and negative controls. Studies of this type should include a clearly defined and hypothesis-driven compound design rationale. Potential antimicrobial agents should be tested for cytotoxicity and activity against non-related pathogens.

To help editors and referees assess the significance of each submitted manuscript we ask all authors on submission to provide a brief statement of significance. This should contain one sentence to summarise the most important finding(s) in the manuscript and a second sentence to say why this is a significant advance in the field. This significance statement should focus specifically on the importance of the piece of research being submitted, rather than the importance of the field.

Research article

All new research in Å·ÃÀAV Medicinal Chemistry is published in the Research article format. Research articles have no page limits, although most articles fall between 4 and 10 journal pages (approximately 10–25 pages of double-spaced text).

Research Articles encompass both full paper and communication styles. Where a communication style article is submitted the work should be of enough importance to merit urgent publication before the full study is complete. In all cases authors should provide the same level of experimental detail and data (full details of requirements can be found in the “Journal Specific Guidelines” section below).

Research findings should be presented in an informative way, emphasising the importance and potential impact of the research. Authors should limit experimental procedures and data in the main text to a maximum two journal pages (approximately 5 double-spaced pages), with all additional experimental information and data placed in the electronic supplementary information (ESI).

Authors are particularly encouraged to prepare a title and abstract which concisely summarise the key findings of their research and their importance, avoiding the use of non-standard abbreviations, acronyms and symbols, as this will enable potential readers to quickly understand the significance of the research. Authors should also consider using recognisable, searchable terms, as around 70% of our readers come directly via search engines. The table of contents graphic should give the reader a clear indication of the topic of the study, for example by showing key compounds.

Authors are encouraged to use the article template, available from our Author templates & services page, for preparing their submissions. However, the use of the template for Research article submissions is not essential.

Additional guidance on the layout and formatting of the article and supplementary information can be found on our Prepare your article page.

Review article

These are easy-to-read articles covering current areas of interest for a broad medicinal chemistry audience. They are a concise and critical appraisal of an area in medicinal chemistry or a related topic, typically 6-12 pages in length. We also welcome shorter, mini-review style articles under this article type.

Reviews should focus on the key developments that have shaped the topic, rather than comprehensive reviews of the literature. Authors are encouraged to summarise important findings instead of re-iterating details already available in the primary work and should provide summary figures instead of multiple figures from original manuscripts, where appropriate.

Authors should include their own perspective on developments and trends, and the final paragraphs should discuss future directions, particularly identifying areas where further developments are imminent or that are in urgent need of being addressed.

Please note that Reviews should include balanced coverage of the field and not focus predominantly on the author’s own research.

Opinion

Opinions are short, personal viewpoints on a topic of current interest to the community. They can be speculative in nature and stimulate counter-opinion, provided that they are not defamatory to the work of others. They should contain rigorous, evidence-backed scientific justification, and bring significant and valuable insights to the field.

Opinions are typically three to four pages in length and are normally published by invitation of the Å·ÃÀAV Medicinal Chemistry Editorial Board or Editorial Office. Opinions undergo a rigorous and full peer review procedure, in the same way as Research and Review articles.

Comments

Comments and Replies are a medium for the discussion and exchange of scientific opinions between authors and readers concerning material published in Å·ÃÀAV Medicinal Chemistry.

For publication, a Comment should present an alternative analysis of and/or new insight into the previously published material. Any Reply should further the discussion presented in the original article and the Comment. Comments and Replies that contain any form of personal attack are not suitable for publication. 

Comments that are acceptable for publication will be forwarded to the authors of the work being discussed, and these authors will be given the opportunity to submit a Reply. The Comment and Reply will both be subject to rigorous peer review in consultation with the journal’s Editorial Board where appropriate. The Comment and Reply will be published together.

Human and animal welfare

When a study involves the use of live animals or human subjects, authors must include in the 'methods/experimental' section of the manuscript a statement that all experiments were performed in compliance with the relevant laws and institutional guidelines, and must state the institutional committee(s) that has approved the experiments. A statement that informed consent was obtained for any experimentation with human subjects is required. Reviewers may be asked to comment specifically on any cases in which concerns arise.

More information on the Å·ÃÀAV journals’ ethical policies can be found in our Author responsibilities page.

Disclosure of chemical structures

Chemical structures should be reported in the manuscript if that structure is necessary to understand the paper or repeat an experimental or computational procedure. Chemical structures should not be blanked out. In certain cases the non-disclosure of chemical structures may be acceptable, and these are considered on a case-by-case basis by the Associate Editor.

Experimental methods and data

Sufficient details of experimental or computational procedures should be included such that a scientist skilled in the art would be able to reproduce the results presented. The synthesis of all new compounds must be described in detail. Descriptions of synthetic procedures must include the specific reagents and solvents employed and must give the amounts (g, mmol) used. Products yields (%) must be reported together with a clear statement of how the percentage yields were calculated. The final physical state (solid; amorphous; liquid; solution) of the product should be disclosed. Where compounds are synthesised as part of an array or library a representative synthesis will be sufficient.

Authors should limit experimental procedures and data to two journal pages (approximately 5 double-spaced pages), with all additional experimental information and data placed in the electronic supplementary information (ESI).

Characterisation of organic compounds

Characterisation levels should be consistent with the importance of the compound to the conclusion of the work:

• For all tested compounds purity should be at least 95%, confirmed by either ¹H/¹³C NMR data (with spectrum presented in the supplementary file), HPLC, GC, electrophoresis or elemental analysis. Further characterisation data should be supplied where available
• For key compounds (those which are subject to further study beyond initial screening), additional data should include ¹H NMR data (with spectrum presented in the supplementary file) and LC-MS data. Further data such as ¹³C NMR, IR, CHN data and HRMS data should be supplied if available
• For chiral compounds, when used as a non-racemate, specific rotation and evidence of enantiomeric purity via chiral HPLC or derivatisation to diastereoisomeric compounds/use of chiral shift reagents should be given. Where HPLC is used conditions employed should be supplied including column type, flow rate, solvent system and detection method
• For compounds made as part of an array that are not considered key compounds, LC-MS data is sufficient.
• For compounds generated through combinatorial methods, lead compounds should be characterised to the same standards as compounds generated through standard synthetic procedures.
• For known compounds, an original reference to previously reported data should be cited; however authors should also include any new, previously unpublished characterisation data that have been obtained for known compounds.

Characterisation of biomolecules
(For example, enzymes, peptides, proteins, DNA/RNA, oligosaccharides, oligonucleotides)

Authors should provide evidence for the identity and purity of the biomolecules described. The techniques that may be employed to substantiate identity include the following:

• Mass spectrometry
• LC-MS
• Sequencing data (for proteins and oligonucleotides)
• High field ¹H,¹³C NMR
• X-ray crystallography

Purity must be established by one or more of the following:

• HPLC
• Gel electrophoresis
• Capillary electrophoresis
• High field ¹H,¹³C NMR.

Sequence verification should also be provided for nucleic acid cases involving molecular biology. For organic synthesis involving DNA, RNA oligonucleotides, their derivatives or mimics, purity must be established using HPLC and mass spectrometry as a minimum. For new derivatives comprising modified monomers, the usual organic chemistry analytical requirements for the novel monomer must be provided. However, it is not necessary to provide this level of characterisation for the oligonucleotide into which the novel monomer is incorporated.

Novel macromolecular structures and newly reported nucleic acid or protein sequences and microarray data must be deposited with the appropriate database. Articles will not be published until the relevant accession number has been provided. These codes should be quoted in the experimental section of the manuscript. Microarray data should be MIAME compliant.

All Western blot and other electrophoresis data should be supported by the underlying raw images. The image of the full gel and blot, uncropped and unprocessed, should be provided in the supplementary information on submission. All samples and controls used for a comparative analysis should be run on the same gel or blot.

When illustrating the result, any cropping or rearrangement of lanes within an image should be stated in the figure legend and with lane boundaries clearly delineated. Alterations should be kept to a minimum required for clarity.

Each image should be appropriately labelled, with closest molecular mass markers and lanes labelled. All details must be visible, over or underexposed gels and blots are not acceptable. Authors should be able to provide raw data for all replicate experiments upon request.

Biological data

Biological test methods should be described in sufficient detail such that a scientist skilled in the art would be able to reproduce the results presented. Forms of administration as well as physical states and formulations should be noted. Doses and concentrations should be expressed as molar quantities (for example, mol kg^-1, µmol kg^-1, M, µM). For those compounds found to be inactive, the highest concentration (in vitro) or dose level (in vivo) tested should be indicated. For in vivo studies vehicle information should be supplied.

Quantitative biological data are required for all test compounds. It is expected that all tested compounds would be 95% pure and shown to be so using standard methods. Active compounds from combinatorial syntheses should be re-synthesised and retested to verify biological activity. In these cases experimental procedures and characterisation data as described above should be provided. Known or standard compounds or drugs should be tested under the same experimental conditions for the purpose of comparison (as a positive control). Data may be presented in tabulated form or as graphs; extensive data for compounds should be presented in the electronic supplementary information. Authors should use a number of significant figures that is relevant to the accuracy of the data. Information about the error associated with biological data, for example standard deviation or SEM, should be provided along with the number of experimental determinations.

Pan Assay Interference (PAINS) Compounds

In cases where potential assay interference compounds (for example covalent modifiers, luminescent molecules, redox active compounds, metal chelators, membrane disruptors or unstable compounds which can decompose to form active compounds)are reported as being active, authors should provide evidence in the experimental section that this activity is genuine and is not due to an artefact. For more information about interference compounds see JB Baell and GA Holloway, J. Med. Chem. 2010, 53, 2719-2740.

Computational studies

Details of the types of computational studies that are suitable for publication in Å·ÃÀAV Medicinal Chemistry are given in the “Scope” section above.

Computational methods should be described in sufficient detail such that a scientist skilled in the art would be able to reproduce the results presented. Where computational studies are accompanied by experimental results (for example to validate a prediction) those experimental procedures and data should also be described in detail (see guidelines for experimental procedures above). Where an existing computational method is used authors should provide reasoning why this is appropriate for their study.

QSAR & QSPR studies

Studies which report new methodology or theory should be validated against at least one other common data set for which a study using another method has been published previously. Standard studies must be accompanied by new experimental data which tests their predictive power. To be considered for Å·ÃÀAV Medicinal Chemistry such studies should demonstrate significant potential to advance the field of medicinal chemistry. Any data or structures which are used to carry out a QSAR or QSPR study should either be made available as supplementary material, or be freely available elsewhere with a reference to the location included in the manuscript.

Statistical analysis

In articles where there is large-scale statistical analysis one of the named authors should be a statistician.