Author Guidelines

Introduction

The Journal of Medicinal Chemistry and Therapeutics (JMCT) welcomes the submission of original, high-quality, and scientifically rigorous manuscripts that contribute significantly to the advancement of medicinal chemistry, drug discovery, therapeutic development, pharmaceutical sciences, pharmacology, pharmacokinetics, toxicology, computational drug discovery, and related biomedical disciplines.

The journal provides an international platform for researchers to communicate innovative findings in the discovery, design, development, characterization, and evaluation of therapeutic agents. JMCT particularly encourages research integrating chemical, biological, computational, pharmacological, and translational approaches to address important challenges in drug discovery and therapeutic development.

Authors are encouraged to carefully read these guidelines before submitting a manuscript. Compliance with the journal's editorial, ethical, and technical requirements facilitates efficient editorial processing, peer review, and publication.

All submissions must represent original work that has not been previously published and is not under consideration by another journal. Authors are expected to adhere to internationally accepted standards of publication ethics, research integrity, responsible reporting, and good scientific practice.

Aims and Scope

The Journal of Medicinal Chemistry and Therapeutics focuses on multidisciplinary research related to medicinal chemistry, drug discovery, therapeutic development, and pharmaceutical and biomedical sciences. The journal aims to promote innovative research that improves understanding of drug molecules, their biological targets, mechanisms of action, pharmacological properties, and therapeutic potential.

The scope of the journal includes, but is not limited to:

Before You Submit

Before submitting a manuscript, authors should ensure that the submission satisfies the journal's editorial, ethical, scientific, and technical requirements. Careful preparation of the manuscript helps reduce delays during editorial assessment and peer review.

Article Types

The Journal of Medicinal Chemistry and Therapeutics publishes several categories of scholarly articles. Authors should select the most appropriate article type according to the nature, objectives, and scientific contribution of their work. Manuscripts must present scientifically sound, original, and ethically conducted research relevant to the journal's aims and scope.

Manuscript Preparation

Authors should prepare manuscripts in clear, concise, and grammatically correct English. Manuscripts should be prepared using Microsoft Word (.doc or .docx) and organized according to the journal's formatting requirements.

Authors should use consistent scientific terminology, internationally accepted nomenclature, standard units, and appropriate chemical and biological terminology throughout the manuscript. Particular attention should be given to the accurate reporting of chemical structures, molecular identifiers, biological targets, experimental procedures, computational methods, pharmacological data, and statistical analyses.

Before submission, authors should carefully proofread the manuscript to ensure accuracy, completeness, clarity, and consistency. Manuscripts that do not conform to the journal's formatting and editorial requirements may be returned to the authors for technical revision before entering peer review.

General Formatting Requirements

File Format	Microsoft Word (.doc or .docx)
Language	English
Page Size	A4
Font	Times New Roman
Font Size	12 pt
Line Spacing	1.5
Margins	2.54 cm (1 inch) on all sides
Page Numbering	Bottom center or bottom right

Manuscript Components

Unless otherwise specified for a particular article type, manuscripts should be arranged in the following order:

Title Page

A separate title page should be submitted with every manuscript. The title page provides essential information about the manuscript and its authors and is used during editorial processing. Authors should ensure that all information is complete, accurate, and consistent with the metadata entered into the online submission system.

1. Manuscript Title

The manuscript title should be concise, informative, and accurately reflect the scientific content of the study. Titles should clearly communicate the main research subject, therapeutic relevance, or methodological approach where appropriate.

• Use a clear and informative title.
• Make the title specific to the study.
• Avoid unnecessary words and excessive jargon.
• Avoid abbreviations whenever possible.
• Avoid unsupported claims such as "novel," "first," or "breakthrough" unless scientifically justified.

2. Running Title (Optional)

Authors may provide a short running title not exceeding 60 characters, including spaces. The running title should provide a concise representation of the manuscript title.

3. Author Names

List the full names of all authors in the order agreed upon by all contributors. The sequence of authors should accurately reflect the contributions made to the research and should not be changed after submission without appropriate approval from all authors.

• Use full given name(s) and family name.
• Do not include academic degrees such as PhD, MD, or M.Pharm. after author names.
• Use superscript numbers to indicate institutional affiliations.
• Ensure that author names are consistent with the names used in their ORCID and academic profiles whenever possible.

4. Institutional Affiliations

Each author's institutional affiliation should be provided in full, including department or research unit, institution, city, postal code, and country. Multiple affiliations should be clearly indicated using superscript numbers corresponding to the author's name.

5. Corresponding Author

One author should be designated as the corresponding author. The corresponding author is responsible for communication with the Editorial Office throughout editorial assessment, peer review, production, and publication.

The corresponding author should provide:

• Full name
• Institutional affiliation
• Email address
• ORCID iD (recommended)

6. ORCID iD

Authors are strongly encouraged to provide their ORCID iD during submission. ORCID provides a persistent digital identifier that distinguishes researchers and improves the discoverability and attribution of scholarly work.

7. Author Contributions

Authors should provide a brief statement describing the specific contributions of each author. The journal recommends the use of the CRediT (Contributor Roles Taxonomy) whenever applicable.

8. Equal Contribution (Optional)

If two or more authors contributed equally to the work, this should be clearly indicated in a footnote on the title page.

9. Present Address (Optional)

If an author's current affiliation differs from the institution where the research was conducted, the present address may be provided as a footnote.

Abstract & Keywords

The abstract should provide a concise, informative, and self-contained summary of the manuscript. It should clearly communicate the scientific background, objectives, methodology, principal findings, and major conclusions of the study. The abstract should accurately reflect the content of the manuscript without introducing information that is not presented in the main text.

The Journal of Medicinal Chemistry and Therapeutics (JMCT) requires an unstructured abstract for all article types unless otherwise specified. Abstracts should not contain citations, tables, figures, or references to the literature. Abbreviations should be avoided unless they are essential and widely recognized.

Abstract Requirements

Format	Unstructured (Single Paragraph)
Maximum Length	280 words
Language	English
References	Not permitted
Figures & Tables	Not permitted
Undefined Abbreviations	Avoid whenever possible

Keywords

Authors should provide 4–8 keywords immediately after the abstract. Keywords should accurately represent the major scientific concepts, therapeutic areas, molecular targets, methods, or technologies discussed in the manuscript and should improve discoverability through indexing services and academic search engines.

• Provide 4–8 keywords.
• Use internationally recognized scientific terminology.
• Include relevant drug discovery, medicinal chemistry, pharmacological, or computational terms where appropriate.
• Avoid uncommon or undefined abbreviations.
• Avoid unnecessary duplication of words already used in the title.

Main Manuscript Structure

The main manuscript should be organized logically to facilitate scientific communication and ensure transparency and reproducibility. Unless otherwise specified for a particular article type, Original Research Articles should generally include the following sections in the order presented below.

1. Introduction

The Introduction should establish the scientific and therapeutic context of the study. It should summarize relevant literature, identify the unmet scientific or therapeutic problem, describe the existing knowledge gap, and clearly state the rationale, objectives, and hypotheses of the research.

Where appropriate, the Introduction should:

• Provide relevant background on the therapeutic or scientific problem.
• Summarize important previous research.
• Identify limitations or gaps in existing drug discovery or therapeutic approaches.
• Explain the rationale for the selected molecular target, compound, methodology, or therapeutic strategy.
• Clearly state the objectives or hypotheses of the study.

2. Materials and Methods

The Materials and Methods section should provide sufficient detail to allow qualified researchers to reproduce the study. Established methods should be appropriately referenced, while modifications to previously published methods should be clearly described. Newly developed experimental, analytical, or computational procedures should be reported in adequate detail.

Depending on the nature of the study, authors should report relevant information including:

• Study design and experimental framework
• Materials, chemicals, reagents, and biological materials
• Sources, purity, catalog numbers, and relevant identifiers of chemicals or compounds
• Compound synthesis, characterization, and analytical procedures where applicable
• Biological models, cell lines, microorganisms, animals, or clinical samples where applicable
• Drug targets, receptors, enzymes, proteins, or other molecular systems
• Experimental procedures and assay conditions
• Pharmacological and therapeutic evaluation methods
• Pharmacokinetic, ADME, or toxicological assessment methods where applicable
• Computational methods, software, databases, and version numbers
• Molecular docking and molecular modeling protocols where applicable
• Molecular dynamics simulation parameters where applicable
• Virtual screening, QSAR, pharmacophore, or cheminformatics methodologies where applicable
• Statistical analysis and statistical software
• Ethics approval information for studies involving humans or animals

3. Results

The Results section should present the findings clearly, objectively, and logically without excessive interpretation. Experimental, computational, pharmacological, and analytical findings should be reported in a manner that allows readers to understand the scientific significance of the results.

• Present findings objectively and in a logical sequence.
• Report experimental and computational results accurately.
• Present chemical, biological, pharmacological, and therapeutic data clearly.
• Use tables and figures appropriately.
• Report statistical significance and relevant effect measures where applicable.
• For computational studies, provide sufficient quantitative information to support the reported conclusions.
• Avoid unnecessary duplication of information between the text, tables, and figures.

4. Discussion

The Discussion should interpret the findings in the context of existing scientific knowledge and explain their relevance to medicinal chemistry, drug discovery, pharmacology, or therapeutic development. Authors should critically evaluate the findings rather than simply repeat the Results section.

• Interpret the major findings.
• Compare the findings with relevant previous studies.
• Discuss structure–activity or structure–property relationships where applicable.
• Discuss potential mechanisms of action or molecular interactions where appropriate.
• Explain the potential therapeutic significance of the findings.
• Discuss strengths and limitations of the study.
• For computational studies, acknowledge limitations associated with in silico predictions where appropriate.
• Identify potential directions for future drug discovery or therapeutic research.

5. Conclusion

The Conclusion should provide a concise summary of the principal findings and their scientific or therapeutic significance. It should emphasize the major contribution of the study without unnecessarily repeating the Results or Discussion.

Authors should avoid making claims that are not directly supported by the reported evidence. In particular, computational or preliminary experimental findings should not be presented as confirmed therapeutic efficacy unless supported by appropriate experimental or clinical evidence.

Declarations

To promote transparency, research integrity, and responsible publication, authors must include the following declarations at the end of the manuscript, immediately before the References section. If a particular declaration is not applicable, authors should clearly state "Not applicable."

1. Author Contributions

All authors should clearly describe their individual contributions to the study. JMCT recommends the use of the CRediT (Contributor Roles Taxonomy) to identify and document individual author contributions.

Examples of contribution roles include:

• Conceptualization
• Methodology
• Software
• Validation
• Formal Analysis
• Investigation
• Resources
• Data Curation
• Writing – Original Draft
• Writing – Review & Editing
• Visualization
• Supervision
• Project Administration
• Funding Acquisition

2. Funding

Authors must disclose all financial support received for conducting the research and preparing the manuscript. The name of the funding organization and grant number should be provided where applicable.

If the research received no specific external funding, authors may state:

3. Conflict of Interest

All authors must disclose any financial, personal, academic, professional, or other relationships that could influence or appear to influence the research or interpretation of the findings.

If no competing interests exist, authors may state:

4. Acknowledgements

Authors may acknowledge individuals, institutions, laboratories, technical personnel, or organizations that provided meaningful assistance but do not meet the criteria for authorship.

5. Data Availability Statement

Authors should indicate how and where the data supporting the findings of the study can be accessed. Where appropriate, datasets, computational files, molecular structures, supplementary experimental data, or other research outputs should be made available through suitable repositories.

Example:

6. Ethics Approval

Studies involving human participants, animals, or other ethically regulated biological materials must include the name of the approving ethics committee or institutional review board and the relevant approval number, where applicable.

If ethics approval was not required, authors should clearly state the reason.

7. Informed Consent

For studies involving human participants, authors must confirm that informed consent was obtained from participants or their legally authorized representatives, where applicable.

8. Consent for Publication

When manuscripts contain identifiable personal information, images, clinical details, or other information that could identify an individual, appropriate consent for publication must be obtained where applicable.

References

Authors are responsible for ensuring the accuracy, completeness, and consistency of all references cited in the manuscript. References should include only works cited in the manuscript and should not contain unnecessary or irrelevant citations.

The Journal of Medicinal Chemistry and Therapeutics follows the American Psychological Association (APA) 7th Edition referencing style.

Authors are strongly encouraged to verify all references before submission and include the Digital Object Identifier (DOI) whenever available.

In-Text Citations

References should be cited within the text using the APA 7th Edition author–date citation style.

Reference List

The reference list should appear at the end of the manuscript and should be arranged alphabetically according to the surname of the first author.

• Arrange references alphabetically.
• Use a hanging indent.
• Include DOI whenever available.
• Ensure that every in-text citation appears in the reference list.
• Ensure that every reference in the reference list is cited in the manuscript.
• Verify journal names, volume, issue, page/article numbers, and DOI information.

Reference Examples

Digital Object Identifier (DOI)

Authors should include the DOI for every reference whenever one is available. DOIs should preferably be presented as active URLs using the following format:

Reference Management Software

Authors are encouraged to use standard reference management software such as EndNote, Zotero, Mendeley, or RefWorks. The final responsibility for the accuracy and completeness of references remains with the authors.

Tables & Figures

Tables and figures should present scientific data clearly, accurately, and concisely. They should complement the main text rather than unnecessarily duplicate information. All tables and figures must be cited in numerical order within the manuscript.

Tables

Tables should preferably be created using the table function in Microsoft Word and should not be submitted as screenshots or low-resolution images.

• Number tables consecutively (Table 1, Table 2, Table 3, etc.).
• Provide a concise and descriptive title above each table.
• Explain abbreviations, symbols, and statistical annotations in table footnotes.
• Use appropriate units and significant figures.
• Avoid unnecessary duplication of data already presented in figures or text.
• Each table must be cited in the main text.

Figures

Figures should be of sufficient quality for professional publication. All labels, symbols, molecular structures, axes, legends, and text must remain clear and readable at the final publication size.

• Number figures consecutively (Figure 1, Figure 2, Figure 3, etc.).
• Provide a descriptive figure legend for every figure.
• Figures should be cited in numerical order within the text.
• Do not use low-resolution screenshots or unnecessarily compressed images.
• Ensure consistency in fonts, symbols, line widths, and labeling.
• Chemical structures should be presented clearly and use appropriate chemical notation.
• Computational figures should clearly identify molecular targets, ligands, interaction sites, or relevant computational outputs where applicable.

Image Quality Requirements

Minimum Resolution	300 dpi
Preferred Formats	TIFF, PNG, JPG, EPS
Color Mode	RGB
Compression	Avoid excessive compression

Figure Legends

A figure legend should allow readers to understand the figure without extensive reference to the main text. Legends should define abbreviations, symbols, molecular interaction labels, statistical annotations, and other relevant information used in the figure.

Permissions

If figures, tables, molecular structures, graphical materials, or other copyrighted content have been reproduced or adapted from previously published sources, authors are responsible for obtaining appropriate permission from the copyright holder where required. Proper acknowledgment and citation must be included in the manuscript.

Supplementary Materials

Authors are encouraged to submit supplementary materials that support and enhance the scientific content of the manuscript but are not essential for inclusion in the main text. Supplementary files may provide additional experimental, computational, analytical, pharmacological, or supporting information.

Supplementary materials should improve the transparency, reproducibility, and completeness of the research without unnecessarily interrupting the flow of the main manuscript.

Acceptable Supplementary Materials

• Supplementary Figures
• Supplementary Tables
• Additional experimental data
• Additional chemical characterization data
• Spectral data where applicable
• Additional molecular docking results
• Molecular dynamics trajectories or supporting analyses
• Additional ADME/ADMET data
• Additional pharmacological or toxicological results
• Additional statistical analyses
• Computational datasets and supporting files
• Additional methodological information

Language & Style

Manuscripts submitted to the Journal of Medicinal Chemistry and Therapeutics (JMCT) must be written in clear, concise, and grammatically correct English. Authors are responsible for ensuring the linguistic quality of their manuscripts before submission. Manuscripts with poor language quality may be returned to the authors for revision before peer review.

Scientific writing should be accurate, objective, precise, and logically organized. Authors should use internationally accepted scientific terminology, chemical nomenclature, biological terminology, and pharmaceutical terminology consistently throughout the manuscript.

English Language

• Manuscripts must be written in English.
• Use consistent spelling throughout the manuscript, using either American or British English, but not both.
• Avoid grammatical, typographical, and formatting errors.
• Use clear and concise scientific language.
• Professional language editing is recommended for authors who are not native English speakers.
• Avoid unnecessary repetition and excessively complex sentence structures.

Scientific Writing Style

• Write clearly, precisely, objectively, and logically.
• Avoid redundant words and unnecessary repetition.
• Define abbreviations at their first occurrence.
• Avoid colloquial, promotional, or informal language.
• Use standard terminology in medicinal chemistry, pharmacology, pharmaceutical sciences, and drug discovery.
• Distinguish clearly between experimental findings, computational predictions, hypotheses, and established conclusions.
• Avoid unsupported claims regarding therapeutic efficacy, safety, novelty, or clinical relevance.

Units & Measurements

The International System of Units (SI) should be used throughout the manuscript whenever applicable.

• Use SI units whenever applicable.
• Express concentrations, temperatures, pressures, volumes, masses, and other measurements using internationally accepted units.
• Use appropriate units for pharmacological and biochemical measurements such as mol/L, mg/L, µg/mL, and related standardized units.
• Report concentrations and doses consistently throughout the manuscript.
• Use appropriate units for pharmacokinetic parameters, biochemical assays, and experimental measurements.
• Report statistical values consistently and accurately.

Chemical Nomenclature

Chemical compounds should be identified using internationally accepted nomenclature and chemical conventions. Authors should provide sufficient information to allow compounds and chemical structures to be unambiguously identified.

• Use accepted IUPAC nomenclature whenever appropriate.
• Use consistent compound numbering throughout the manuscript.
• Chemical structures should be clearly presented in figures or schemes where applicable.
• Define abbreviations used for compounds and chemical groups at first mention.
• Use standard chemical symbols and molecular formulas.
• Provide relevant chemical identifiers where appropriate, including CAS numbers, SMILES, InChI, or other identifiers.
• For synthesized compounds, provide appropriate characterization data to support their identity and purity.

Biological & Molecular Nomenclature

• Scientific names of organisms should be written in italics where applicable.
• Species names should follow internationally accepted taxonomic nomenclature.
• Genes should follow accepted gene nomenclature conventions.
• Proteins, enzymes, receptors, and molecular targets should be identified using recognized terminology.
• Use standardized terminology for pharmacological targets and mechanisms of action.
• Drug names should preferably use their generic names unless a specific commercial product is relevant to the study.

Abbreviations

• Spell out abbreviations at their first occurrence in the main text, followed by the abbreviation in parentheses.
• Use only standard and widely recognized abbreviations whenever possible.
• Avoid excessive use of abbreviations.
• Do not use unnecessary abbreviations in the title.
• Abbreviations used in tables and figures should be defined in their respective footnotes or legends.
• Computational software, databases, molecular modeling methods, and statistical packages should be identified clearly at first mention.

Numbers, Symbols & Statistics

• Use Arabic numerals throughout the manuscript unless a different convention is required by the context.
• Use a leading zero before decimal values (e.g., 0.25 rather than .25).
• Report statistical values using internationally accepted notation.
• Report p-values appropriately (e.g., p < 0.05).
• Clearly define all statistical symbols and abbreviations.
• Report appropriate measures of uncertainty, such as standard deviation, standard error, confidence intervals, or other relevant measures.
• Where applicable, provide the statistical test used, sample size, and relevant degrees of freedom.
• For computational studies, clearly report relevant quantitative parameters and evaluation criteria.

Research Integrity & Ethical Standards

JMCT expects all submitted manuscripts to meet high standards of research integrity, publication ethics, responsible authorship, transparent reporting, and reproducibility. Authors are responsible for ensuring that the research has been conducted ethically and that the manuscript accurately represents the underlying research.

Originality

• The submitted manuscript must represent original work.
• The manuscript must not have been published previously in substantially the same form.
• The manuscript must not be simultaneously under consideration by another journal.
• All sources of information, data, methods, and previously published findings must be appropriately cited.

Research Ethics

• Research involving humans or animals must comply with applicable ethical standards.
• Appropriate institutional or ethics committee approval must be obtained where required.
• Relevant ethics approval information should be included in the manuscript.
• For studies involving human participants, informed consent should be obtained where applicable.
• Authors must accurately report experimental procedures and research outcomes.

Research Data & Reproducibility

Authors should provide sufficient methodological information to enable qualified researchers to understand and, where reasonably possible, reproduce the reported work. Computational studies should provide sufficient information about software, databases, parameters, structures, protocols, and analytical procedures to support reproducibility.

• Do not fabricate or manipulate research data.
• Report experimental and computational findings accurately.
• Clearly distinguish observed results from predicted or simulated results.
• Provide relevant methodological details.
• Make supporting data available where appropriate and feasible.

Plagiarism & Duplicate Publication

JMCT does not accept plagiarism, substantial text duplication, duplicate publication, self-plagiarism, or inappropriate reuse of previously published material. Manuscripts may be screened for textual similarity during editorial assessment.

• All directly reproduced ideas, text, data, figures, and tables must be appropriately cited.
• Authors should not submit substantially identical manuscripts to multiple journals simultaneously.
• Previously published material should not be reused without appropriate citation and permission where required.
• Authors should disclose relevant previous publications arising from the same dataset or research project.

Fabrication, Falsification & Data Manipulation

• Fabrication of research data or results is unacceptable.
• Falsification or inappropriate manipulation of experimental or computational data is unacceptable.
• Images should not be manipulated in a manner that misrepresents the underlying findings.
• Computational results should not be selectively reported to create misleading conclusions.
• Authors should retain appropriate research records supporting the reported findings.

Authorship & Author Responsibility

Authorship should be limited to individuals who have made meaningful intellectual or practical contributions to the research and manuscript. All listed authors should approve the final manuscript and agree to its submission.

• All authors should have made a meaningful contribution to the work.
• All authors should approve the submitted manuscript.
• All authors should agree on the author order.
• Individuals who do not meet authorship criteria should be acknowledged appropriately.
• Changes to authorship after submission should be supported by appropriate agreement from the affected authors.

Artificial Intelligence & Automated Tools

Authors remain fully responsible for the accuracy, originality, integrity, and scientific validity of their manuscripts, regardless of whether artificial intelligence or other automated tools were used during manuscript preparation.

• AI tools should not be listed as authors or contributors.
• Authors remain responsible for verifying all AI-assisted content.
• AI-generated or AI-assisted text should not introduce fabricated references, unsupported claims, or inaccurate scientific information.
• Authors should disclose substantive use of AI tools in manuscript preparation when required by the journal or relevant publication standards.
• AI tools must not replace appropriate scientific judgment, experimental validation, statistical analysis, or critical interpretation.

Drug Discovery & Computational Research Reporting

Manuscripts reporting computational drug discovery, computer-aided drug design, molecular modeling, molecular docking, molecular dynamics simulations, virtual screening, QSAR, pharmacophore modeling, ADME/ADMET prediction, cheminformatics, or related computational approaches should provide sufficient methodological and technical information to allow the reported analyses to be evaluated and, where reasonably possible, reproduced by other researchers.

Computational findings should be presented as computational predictions unless they are supported by appropriate experimental, pharmacological, biochemical, or clinical evidence. Authors should avoid presenting in silico results alone as confirmed therapeutic efficacy, clinical effectiveness, or experimentally validated biological activity.

1. Molecular Docking Studies

Manuscripts involving molecular docking should provide sufficient information regarding protein and ligand preparation, docking methodology, software, parameters, and validation.

• Provide the source and identifier of the protein or molecular target.
• Provide the Protein Data Bank (PDB) ID where an experimentally determined structure is used.
• Describe protein preparation, including removal or retention of water molecules, cofactors, ions, and other relevant components.
• Describe ligand preparation, including protonation, ionization, stereochemistry, and energy minimization where applicable.
• Report the docking software and version used.
• Report the docking algorithm and relevant scoring function.
• Provide docking-site or binding-pocket information.
• Report grid-box dimensions and coordinates where applicable.
• Specify the number of poses or conformations generated and the criteria used for pose selection.
• Clearly report docking scores or binding-affinity estimates and their units.
• Describe the criteria used to identify and interpret important molecular interactions.

2. Docking Validation

Docking protocols should be appropriately validated whenever feasible. Authors should describe the validation strategy used to assess the reliability of the docking protocol.

• Redocking of a co-crystallized ligand should be considered where an appropriate reference ligand is available.
• Report the root-mean-square deviation (RMSD) where redocking validation is performed.
• Where appropriate, include known active or inactive compounds for comparative evaluation.
• Explain the basis for selecting reference compounds or controls.
• Do not interpret docking scores as direct experimental binding affinities unless experimentally validated.

3. Molecular Dynamics Simulations

Manuscripts reporting molecular dynamics (MD) simulations should provide sufficient information about the simulation system, force field, software, parameters, equilibration, production runs, and trajectory analysis.

• Identify the molecular dynamics software and version.
• Specify the force field used for proteins, ligands, and other components where applicable.
• Describe ligand parameterization and the source of relevant parameters.
• Specify the solvent model and simulation box.
• Report the treatment of ions and system neutralization.
• Report the energy minimization and equilibration procedures.
• Specify temperature, pressure, and thermostat/barostat where applicable.
• Report the integration time step.
• Provide the total simulation time and production-run duration.
• State the number of independent simulation replicates where applicable.
• Describe trajectory-processing and analysis procedures.
• Report relevant analyses such as RMSD, RMSF, radius of gyration, hydrogen bonding, solvent-accessible surface area, or principal component analysis where applicable.
• Clearly describe any binding free-energy calculations performed.

4. Virtual Screening

Virtual screening studies should clearly describe the screening library, molecular target, screening strategy, computational platform, filtering criteria, and selection process used to identify candidate compounds.

• Identify the source and size of the compound library.
• Provide relevant database or library identifiers.
• Describe compound preparation and filtering procedures.
• Specify the screening software and version.
• Describe the screening workflow and ranking criteria.
• Report the criteria used to select final candidate compounds.
• Where applicable, describe validation using known active compounds or benchmark datasets.

5. QSAR & Cheminformatics

QSAR, machine-learning, and cheminformatics studies should provide sufficient information to evaluate dataset quality, molecular descriptors, model construction, validation, and predictive performance.

• Describe the source and size of the dataset.
• Define inclusion and exclusion criteria.
• Describe molecular descriptors or fingerprints used.
• Specify the software, algorithms, and model-building procedures.
• Describe training, validation, and test datasets.
• Report methods used to avoid data leakage.
• Provide appropriate model-performance metrics.
• Where applicable, report cross-validation procedures.
• Discuss the applicability domain and limitations of the predictive model.
• Avoid presenting predictions outside the model's validated applicability domain as experimentally established findings.

6. Pharmacophore & Molecular Modeling

• Identify the molecular modeling or pharmacophore software and version.
• Describe the source and preparation of ligands and molecular targets.
• Clearly define pharmacophore features and constraints.
• Describe conformational sampling procedures where applicable.
• Report the criteria used for model generation and selection.
• Provide sufficient information to reproduce the computational workflow.

7. ADME, Drug-Likeness & ADMET Prediction

Studies reporting drug-likeness, pharmacokinetic, ADME, or ADMET predictions should clearly identify the computational tools, databases, prediction models, and criteria used.

• Identify the software, web server, database, or prediction platform used.
• Provide the version or access date where relevant.
• Report the molecular descriptors or properties evaluated.
• Clearly distinguish predicted values from experimentally measured values.
• Report relevant parameters such as molecular weight, lipophilicity, hydrogen-bonding properties, polar surface area, and other drug-likeness criteria where applicable.
• Where pharmacokinetic properties are predicted, clearly identify the prediction model or platform.
• Where toxicity is predicted, identify the endpoint and prediction method.
• Discuss important limitations associated with in silico ADME/ADMET predictions.

8. Software, Databases & Computational Resources

Authors should provide sufficient information about computational resources to facilitate reproducibility and independent evaluation of the reported analyses.

• Provide the name and version of each major software package used.
• Identify relevant databases and database versions where applicable.
• Report important computational parameters and settings.
• Specify operating systems or computational environments when they materially affect reproducibility.
• Identify specialized hardware or high-performance computing resources where relevant.
• Provide links, accession numbers, or persistent identifiers for publicly available datasets and structures whenever possible.

9. Computational Reproducibility

Authors are encouraged to make computational workflows, scripts, input files, datasets, structures, and other supporting materials available through appropriate repositories whenever possible.

• Provide molecular structures and identifiers where appropriate.
• Provide relevant input and output files where feasible.
• Provide computational scripts or analysis code where possible.
• Provide persistent repository links or DOI-based identifiers where available.
• Clearly state any restrictions that prevent sharing of data, code, or computational files.

10. Interpretation of Computational Results

11. Recommended Reporting Checklist

For computational drug discovery manuscripts, authors should ensure that the following information is reported where applicable:

Target	Protein/target name, identifier, structure source, and accession information
Ligands	Compound source, identifiers, preparation, and relevant structural information
Software	Software name, version, and relevant computational environment
Parameters	Important computational parameters and settings
Validation	Appropriate validation or benchmarking procedures
Reproducibility	Sufficient methodological information and supporting data/code where possible
Limitations	Appropriate discussion of methodological limitations and predictive uncertainty