Journal of Computer-Aided Molecular Design

Aims & Scope

The Journal of Computer-Aided Molecular Design provides a form for disseminating information on both the theory and the application of computer-based methods in the analysis and design of molecules.

The scope of the journal encompasses papers which report new and original research and applications in the following areas: - theoretical chemistry; - computational chemistry; - computer and molecular graphics; - molecular modeling; - protein engineering; - drug design; - expert systems; - general structure-property relationships; - molecular dynamics; - chemical database development and usage.

View Aims & Scope

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Metrics & Ranking

Impact Factor

Year	Value
2025	3.1
2024	3.00

Journal Rank

Year	Value
2024	10077

Journal Citation Indicator

Year	Value
2024	607

SJR (SCImago Journal Rank)

Year	Value
2024	0.576

Quartile

Year	Value
2024	Q2

h-index

Year	Value
2024	122

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Abstracting & Indexing

Journal is indexed in leading academic databases, ensuring global visibility and accessibility of our peer-reviewed research.

• Scopus
• Google Scholar
• Web of Science

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Subjects & Keywords

Journal’s research areas, covering key disciplines and specialized sub-topics in Chemistry, Computer Science and Pharmacology, Toxicology and Pharmaceutics, designed to support cutting-edge academic discovery.

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Most Cited Articles

The Most Cited Articles section features the journal's most impactful research, based on citation counts. These articles have been referenced frequently by other researchers, indicating their significant contribution to their respective fields.

• Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

  Citation: 5012

  Authors: G., Matvey, Tyler, Ramakrishna, Woody

• Molden: a pre- and post-processing program for molecular and electronic structures*

  Citation: 2809

  Authors: G., J.H.

• MOPAC: A semiempirical molecular orbital program

  Citation: 2562

  Authors: James J. P.

• Ligand docking and binding site analysis with PyMOL and Autodock/Vina

  Citation: 1939

  Authors: Daniel, Bert L.

• Epik: a software program for pK a prediction and protonation state generation for drug-like molecules

  Citation: 1786

  Authors: John C., Anuradha, Leah L., Jeremy R., Mathew R., Makoto

• Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

  Citation: 1484

  Authors: Matthew D., Christopher W., Timothy R., Gaia V., Roger P.

• Virtual Computational Chemistry Laboratory – Design and Description

  Citation: 1248

  Authors: Igor V., Johann, Roberto, Andrea, David, Peter, Vladimir A., Eugene V., Nikolay S., Alexander S., Vsevolod Yu., Volodymyr V.

• Molecular graph convolutions: moving beyond fingerprints

  Citation: 1219

  Authors: Steven, Kevin, Marc, Vijay, Patrick

• Further development and validation of empirical scoring functions for structure-based binding affinity prediction

  Citation: 1035

  Authors: Renxiao, Luhua, Shaomeng

• PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

  Citation: 1020

  Authors: Steven L., Alexander M., Eric H., Shashidhar N., David E., Richard A.

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