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Molecular Diversity|August 4, 2023
Repositioning the existing drugs for neuroinflammation: a fusion of computational approach and biological validation to counter the Parkinson's disease progressionHarshita Tiwari, Amit Kumar, Manas Ranjan Barik, et al.
Molecular Diversity|June 2, 2023
A novel compound to overcome influenza drug resistance in endonuclease inhibitorsYixin Ren, Li Wan, Shuang Cao
Molecular Diversity|March 1, 2026
AMDRP: adaptive drug feature fusion and multihead bidirectional cross-attention network for drug-cancer cell response predictionShiqian Han, Kaifeng Huang, Jiahao Shi, et al.
Molecular Diversity|February 25, 2026
GRU-based de novo design and in-silico prioritization of EZH2 inhibitorsNa Yu, Maoqi Wang, Xiaodie Chen, et al.
Molecular Diversity|March 12, 2026
Repurposing DrugBank compounds as NAD-dependent deacetylase sirtuin 2 inhibitors via QSAR modelling with gradient boosting algorithms and all-atom molecular simulationsYassir Boulaamane, Asmae Saih, Abdelkrim Guendouzi, et al.
Molecular Diversity|May 29, 2025
Computational prediction of cyclotides from Viola odorata as potential inhibitors against the neuraminidase of Streptococcus pneumoniaeSreejanani Sankar, Ajaya Kumar Sahoo, Shanmuga Priya Baskaran, et al.
Molecular Diversity|November 25, 2024
Room temperature natural light promoted DMSO/O2-catalyzed N-acylation reaction of imidazoles/triazoles with cyclopropenonesGuo-Dong Shen, Zhi-Rong Zhao, Kun Bi, et al.
Molecular Diversity|November 8, 2024
Structure-based design and synthesis of novel FXIa inhibitors targeting the S2' subsite for enhanced antithrombotic efficacyJie Wu, Hao Yue, Xiaoqian Wang, et al.
Molecular Diversity|November 8, 2024
Phytosterols as inhibitors of New Delhi metallo-β-lactamase (NDM-1): an in silico studyMashihur Rahman, Mohd Ahsan, Md Tabish Rehman, et al.
Molecular Diversity|October 17, 2024
Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1Anantha Krishnan Dhanabalan, Velmurugan Devadasan, Jebiti Haribabu, et al.
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