Current Computer-Aided Drug Design

Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had an extensive impact in the area of drug design.

...read more

  • ISSN (Print): 1573-4099
  • ISSN (Online): 1875-6697
  • Volume: 21
  • Issues: 8, 2025
1.5
3.7
Download PDF Flyer
Current Computer-Aided Drug Design
Explore Articles
About Journal
For Authors
For Editors
For Reviewers

Volume 21, Issue 2, 2025

Editorial
Accelerating Rheumatoid Arthritis Drug Repurposing: A Computational Approach

Pp: 125-128

Author(s): Muskan Gupta, Tuhin Mukherjee and Satyajit Mohanty*

DOI: 10.2174/0115734099326517240801035901

Published on: 06 August, 2024

Research Article open access plus
Integrated Bioinformatics Analysis and Target Drug Prediction of Inflammatory Bowel Disease Co-existent Diabetes Mellitus

Pp: 129-141

Author(s): Lili Yang, Ning Wang, Yutong Wang, Wen Li, Ziyang Kong, Bin Zhang* and Yaoyao Bian*

DOI: 10.2174/0115734099282247231211111219

Published on: 03 January, 2024

Research Article
Identification of Potential Inhibitors of Three NDM Variants of Klebsiella Species from Natural Compounds: A Molecular Docking, Molecular Dynamics Simulation and MM-PBSA Study

Pp: 142-165

Author(s): Nakul Neog, Minakshi Puzari and Pankaj Chetia*

DOI: 10.2174/0115734099294294240311061115

Published on: 18 March, 2024

Research Article
Exploring the Molecular Mechanism by which Kaempferol Attenuates Sepsis-related Acute Respiratory Distress Syndrome Based on Network Pharmacology and Experimental Verification

Pp: 166-178

Author(s): Weichao Ding, Changbao Huang, Juan Chen, Wei Zhang, Mengmeng Wang, Xiaohang Ji, Shinan Nie* and Zhaorui Sun*

DOI: 10.2174/0115734099295805240126043059

Published on: 06 February, 2024

Research Article
3D-QSAR, Pharmacophore Modeling, ADMET and DFT Studies of Halogenated Conjugated Dienones as Potent MAO-B Inhibitors

Pp: 179-193

Author(s): Githa Elizabeth Mathew, Chonny Herrera-Acevedo, Marcus Tullius Scotti, Sunil Kumar, Avni Berisha, Savaş Kaya, Saleh Alfarraj, Mohammad Javed Ansari, Archana Dhyani, Sachithra Thazhathuveedu Sudevan, Mohan Kumar and Bijo Mathew*

DOI: 10.2174/0115734099307062240801053329

Published on: 08 August, 2024

Research Article
Network Pharmacology, Molecular Docking and in vivo-based Analysis on the Effects of the MBZM-N-IBT for Arthritis

Pp: 194-210

Author(s): Alok Kumar Moharana, Mahendra Gaur, Tapas Kumar Mohapatra, Rudra Narayan Dash and Bharat Bhusan Subudhi*

DOI: 10.2174/0115734099307360240731052835

Published on: 06 August, 2024

Research Article
Design, Synthesis, Biological and in silico Evaluation of Novel Indazole-pyridine Hybrids for the Treatment of Breast Cancer

Pp: 211-225

Author(s): Ishan Panchal*, Rati Kailash Prasad Tripathi, Mange Ram Yadav, Meet Valera and Kinjal Parmar

DOI: 10.2174/0115734099308839240724100224

Published on: 06 August, 2024

Research Article
Computational Exploration of Isatin Derivatives for InhA Inhibition in Tuberculosis: Molecular Docking, MD Simulations and ADMET Insights

Pp: 226-254

Author(s): Vaishali Pavalbhai Patel, Rati Kailash Prasad Tripathi* and Abhay Dharamsi

DOI: 10.2174/0115734099333313240909103833

Published on: 13 September, 2024