- Pinky Arora, Aditi Rana, Azmat Ali Khan, Amer M. Alanazi, Pankaj Wadhwa, Sonia Singla, Shubham Kumar, Rubal kalra. Design and evaluation of novel thiazolidinedione-oxadiazole derivatives as potent α-amylase inhibitors for antidiabetic therapy. Journal of Computer-Aided Molecular Design, 39(1):38, December 2025.
- Na-Na Tan, Jia Lu, Zhuang-Hong Li, Shi Ping Zhang, Huan Wang, Jing-Bo Hu, Tian Wang, Jian Xiao, Xiao-Ling Wang, Le Wang. A systematic insight into glycycoumarin as potential IL-8/topo I inhibitor from natural products collected in Taibai mountain based on the combination of in silico and bioassay. Journal of Computer-Aided Molecular Design, 39(1):28, December 2025.
- Bisma Ishtiaq, Rehan Zafar Paracha, Maryum Nisar, Saima Ejaz, Zamir Hussain. Discovering promising drug candidates for Parkinson's disease: integrating miRNA and DEG analysis with molecular dynamics and MMPBSA. Journal of Computer-Aided Molecular Design, 39(1):8, December 2025.
- Ya Zhou, Ben-Rong Mu, Xing-Yi Chen, Li Liu, Qing-Lin Wu, Mei-Hong Lu, Feng-Ling Qiao. Integrated machine learning and deep learning-based virtual screening framework identifies novel natural GSK-3β inhibitors for Alzheimer's disease. Journal of Computer-Aided Molecular Design, 39(1):53, December 2025.
- Anaikutti Parthiban, Veeraragavan Sachithanandam, Perumal Lalitha, Priyanka Adhikari, Santhiyagu Prakash, Ramasamy Ramasubburayan, Deepika Dhillon, Jayaraman Muthukumaran, Nambali Valsalan Vinithkumar, Rengurajan Sridhar, Ramachandran Purvaja. Decoding the multifunctional potential of ursolic acid: antioxidant, antiproliferative, molecular dynamics, and biodegradability evaluations of a mangrove-derived terpenoid. Journal of Computer-Aided Molecular Design, 39(1):22, December 2025.
- Pritimoni Das, Manas Das. Therapeutic potency of a developed optimized polyherbal formulation in ameliorating obesity induced inflammation and oxidative stress in Swiss albino mice by targeting PPARγ, insulin receptor and AMPK signalling pathway. Journal of Computer-Aided Molecular Design, 39(1):50, December 2025.
- Daniel K. Gehlhaar, Daniel J. Mermelstein. Solvation and formal charge corrections to the Piecewise-Linear Potential. Journal of Computer-Aided Molecular Design, 39(1):26, December 2025.
- Chen Fei Low, Norazli Ghadin, Muhamad Arif Mohamad Jamali. Molecular dynamics simulations reveal mechanistic insights into aptamer-induced structural rearrangements in viral capsid proteins. Journal of Computer-Aided Molecular Design, 39(1):57, December 2025.
- Ahmad Syauqy Tafrihani, Naufa Hanif, I Made Bayu Kresna Yoga, Irmasari Irmasari, Taufik Muhammad Fakih, Dhania Novitasari, Poppy Anjelisa Zaitun Hasibuan, Denny Satria, Fathul Huda, Muchtaridi Muchtaridi, Adam Hermawan. A computational study of cardiac glycosides from Vernonia amygdalina as PI3K inhibitors for targeting HER2 positive breast cancer. Journal of Computer-Aided Molecular Design, 39(1):43, December 2025.
- Balu Kamaraj, George Priya Doss C.. Theoretical investigation of AKT1 mutations in breast cancer: a computational approach to structural and functional insights. Journal of Computer-Aided Molecular Design, 39(1):23, December 2025.