Human & 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 Royal Society of Chemistry 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 & 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
- 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:
- 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.
Where Western Blot analysis is used the full blot should be included in the supplementary file.
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.
Details of the types of computational studies that are suitable for publication in MedChemComm 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 MedChemComm 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.
In articles where there is large-scale statistical analysis one of the named authors should be a statistician.