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Journal of Computer-aided Molecular Design

The Journal of Computer-Aided Molecular Design is a leading scientific journal that focuses on the application of computational methods and techniques in the field of molecular design. It publishes cutting-edge research articles, reviews, and perspectives that explore the use of computer-aided tools for drug discovery, molecular modeling, virtual screening, and structure-based design. This interdisciplinary journal serves as a platform for researchers and practitioners to share advancements in computational chemistry and molecular biology, fostering innovation and collaboration in the field.
Details
Abbr. J Comput Aided Mol Des
Publisher Springer
Start 1987
End Continuing
Frequency Monthly, <2002->
p-ISSN 0920-654X
e-ISSN 1573-4951
Country Netherlands
Language English
Specialties Molecular Biology
Biomedical Engineering
Metrics
h-index / Ranks: 2271 119
SJR / Ranks: 7389 609
CiteScore / Ranks: 2600 7.40
JIF / Ranks: 2766 3.5
Recent Articles
1.
Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGAL
Baro M, Das M, Das L, Dutta A
J Comput Aided Mol Des . 2025 Mar; 39(1):11. PMID: 40087213
Gallic acid (GA), a naturally occurring compound with antioxidant, anti-inflammatory, anti-apoptotic, and regenerative properties, has gained attention for its potential protective role against kidney dysfunction and diseases, though its therapeutic...
2.
Multi-targeted benzylpiperidine-isatin hybrids: Design, synthesis, biological and in silico evaluation as monoamine oxidases and acetylcholinesterase inhibitors for neurodegenerative disease therapies
Negi N, Ayyannan S, Tripathi R
J Comput Aided Mol Des . 2025 Feb; 39(1):10. PMID: 40021503
Neurodegenerative diseases (NDDs) like Alzheimer's and Parkinson's, characterized by gradual loss of neuronal structure and function, results in cognitive and motor impairments. These complex disorders involve multiple pathogenic mechanisms, including...
3.
Computational investigation to identify multi-targeted anti-hyperglycemic potential of substituted 2-Mercaptobenzimidazole derivatives and synthesis of new α-glucosidase inhibitors
Waseem T, Zargaham M, Ahmed M, Rajput T, Amin A, Nadeem H
J Comput Aided Mol Des . 2025 Feb; 39(1):9. PMID: 39992499
One of the most widespread diseases recognized all over the world is diabetes, accounting for 1.5 million deaths each year. Recent studies have demonstrated benzimidazole derivatives as potential antidiabetic agents....
4.
Discovering promising drug candidates for Parkinson's disease: integrating miRNA and DEG analysis with molecular dynamics and MMPBSA
Ishtiaq B, Paracha R, Nisar M, Ejaz S, Hussain Z
J Comput Aided Mol Des . 2025 Feb; 39(1):8. PMID: 39971814
Parkinson's disease (PD) is a progressive neurological disorder with an increasing prevalence in aging populations. Identifying effective therapeutic targets and treatments remains a critical challenge. This study aimed to discover...
5.
In silico exploration of natural xanthone derivatives as potential inhibitors of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) replication and cellular entry
Obakachi V, Nchiozem-Ngnitedem V, Govender K, Govender P
J Comput Aided Mol Des . 2025 Feb; 39(1):7. PMID: 39960606
The COVID-19 pandemic, caused by SARS-CoV-2, has underscored the urgent need for effective antiviral therapies, particularly against vaccine-resistant variants. This study investigates natural xanthone derivatives as potential inhibitors of the...
6.
Elucidating allosteric signal disruption in PBP2a: impact of N146K/E150K mutations on ceftaroline resistance in methicillin-resistant Staphylococcus aureus
Jiao F, Xu R, Luo Q, Li X, Tong H, Guo J
J Comput Aided Mol Des . 2025 Feb; 39(1):6. PMID: 39915349
Ceftaroline (CFT) effectively combats methicillin-resistant Staphylococcus aureus (MRSA) by binding to the allosteric site on penicillin-binding protein 2a (PBP2a) and activating allosteric signals that remotely open the active pocket. However,...
7.
In silico design of dehydrophenylalanine containing peptide activators of glucokinase using pharmacophore modelling, molecular dynamics and machine learning: implications in type 2 diabetes
Yadav S, Rana S, Manish M, Singh S, Lynn A, Mathur P
J Comput Aided Mol Des . 2024 Dec; 39(1):5. PMID: 39739078
Diabetes represents a significant global health challenge associated with substantial healthcare costs and therapeutic complexities. Current diabetes therapies often entail adverse effects, necessitating the exploration of novel agents. Glucokinase (GK),...
8.
ConoDL: a deep learning framework for rapid generation and prediction of conotoxins
Guo M, Li Z, Deng X, Luo D, Yang J, Chen Y, et al.
J Comput Aided Mol Des . 2024 Dec; 39(1):4. PMID: 39724258
Conotoxins, being small disulfide-rich and bioactive peptides, manifest notable pharmacological potential and find extensive applications. However, the exploration of conotoxins' vast molecular space using traditional methods is severely limited, necessitating...
9.
MolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and Keras
Kensert A, Desmet G, Cabooter D
J Comput Aided Mol Des . 2024 Dec; 39(1):3. PMID: 39636382
Molecular machine learning (ML) has proven important for tackling various molecular problems, such as predicting molecular properties based on molecular descriptors or fingerprints. Since relatively recently, graph neural network (GNN)...
10.
Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlays
Honig S, Gutermuth T, Ehrt C, Lemmen C, Rarey M
J Comput Aided Mol Des . 2024 Dec; 39(1):2. PMID: 39630291
Although small molecule superposition is a standard technique in drug discovery, a rigorous performance assessment of the corresponding methods is currently challenging. Datasets in this field are sparse, small, tailored...