Structure-Based Drug Design

Latest research

1. Entering the agentic era of AI in drug discovery

   • R. S. K. Vijayan
   • Jason B. Cross
   • Vasanthanathan Poongavanam

   in Nature Chemical Biology

   Article 19 August 2026

   

2. Identification of novel drug-like candidate against non-small cell lung cancer from marine database through inhibition of fibroblast growth factor and Bruton’s tyrosine kinase receptors using high performance computational techniques

   • Sonam Kundral
   • Aman Thakur
   • Anoop Kumar

   in Chemical Papers

   Article 19 August 2026

   

3. Graph-based computational methodologies for molecular structure–property mapping of biologically active molecules: a QSPR study of anti-osteoporosis drugs

   • Asad Ullah
   • Sami Ullah
   • Parvez Ali

   in The European Physical Journal Special Topics

   Article 18 August 2026

   

4. Structure-based discovery of novel ROCK2 inhibitors using integrated virtual screening, molecular dynamics, metadynamics and absolute binding free energy calculations

   • Shradheya R. R. Gupta
   • Rashmi Rameshwari
   • Vanshika Rustagi

   in In Silico Pharmacology

   Article 18 August 2026

   

5. Discovery of protein–ligand interactions based on molecular docking for identifying potential drug candidates against Leishmania spp.

   • Nasrin Amiri-Dashatan
   • Mehdi Koushki
   • Nayebali Ahmadi

   in Journal of Parasitic Diseases

   Article 17 August 2026

   

6. Decoding MLK4 Inhibition with Interpretable Machine Learning: Identification of a Novel Dihydroimidazopyridine-Based Promising Lead Compound

   • Afnan Alzaghari
   • Safa Daoud
   • Mutasem O. Taha

   in Journal of Pharmaceutical Innovation

   Article 17 August 2026

   

7. Structure-based identification of potential inhibitors of essential Staphylococcus aureus enzymes with in vitro antibacterial screening

   • Luv Singhal
   • Neeraj Kumar
   • Apeksha Shrivastava

   in Discover Chemistry

   Article Open access 16 August 2026

   

8. In Silico Exploration of Novel EGFR T790M and C797S Resistance with Mutant-Selective Allosteric Inhibitors Using a Hybrid Computational Approach

   • Mahadevi Vitthal Kendre
   • Sachin S. Bhusari
   • Pravin S. Wakte

   in Journal of Pharmaceutical Innovation

   Article 15 August 2026

   

9. Indole-based derivatives as anticancer agents: recent advances in structure–activity relationships and biological mechanisms

   • Aashik Malik
   • Mayank Yadav
   • Nishant Rathour

   in Medicinal Chemistry Research

   Article 14 August 2026

   

10. On the generalization and usability of cofolding models for GPCR drug discovery

    • Lichirui Zhang
    • Richard A. Friesner
    • João P. GLM Rodrigues

    in npj Drug Discovery

    Article Open access 14 August 2026

    

11. Non-sulfonamide bis-benzimidazoles as potential inhibitors of DEAD-box RNA helicase DDX3X and B-cell lymphoma-extra large (Bcl-X_L) activity: a computational approach

    • Khalid Khan
    • Abdul Hadi Safi
    • Haroon ur Rashid

    in Chemical Papers

    Article 14 August 2026

    

12. Targeting WEE1 kinase: an integrated machine learning–cheminformatics framework for ultra-large-scale virtual screening and novel inhibitor discovery

    • Rajesh Muthuraj
    • Manasa Pacharla
    • Jaikanth Chandrasekaran

    in Journal of Computer-Aided Molecular Design

    Article 14 August 2026

    

13. Structure-Guided Design, Synthesis, and Computational–Experimental Validation of Imidazo[1,2-a]pyridine–1,3,4-Thiadiazole Hybrids as Multitarget Antifungal Agents Against Mucormycosis

    • Neela M. Bhatia
    • Smita Tukaram Kumbhar
    • Manish S. Bhatia

    in Journal of Pharmaceutical Innovation

    Article 13 August 2026

    

14. Liquid-Crystalline Supermolecules

    • Atsushi Yoshizawa

    in The Materials Research Society Series

    Book 2026

    

15. From subspace fusion to structure discovery: an adaptive structure-guided framework for multi-view subspace clustering

    • Wenbin Gao
    • Hua Meng
    • Ruibin Ren

    in Knowledge and Information Systems

    Article 12 August 2026

    

16. Structure-Based Drug Repurposing of Some Broad-Spectrum Antiviral Drugs Against the ZIKV NS2B-NS3 Protease

    • R. Yadav
    • N. R. Jena

    in Journal of Pharmaceutical Innovation

    Article 12 August 2026

    

17. Free energy perturbation and machine learning-assisted identification of potential MAP3K8 hit molecules: a comprehensive structure- and ligand-based studies

    • Md Ataul Islam
    • Aaherasha Iqbal
    • Mohammad Abul Farah

    in Molecular Diversity

    Article 12 August 2026

    

18. Artificial Intelligence in Phytochemistry

    Book 2026

    

19. HPCLR: hierarchical part-aware contrastive learning for skeleton-based action recognition

    • Hongwei Chen
    • Min Wei
    • Chong Cheng

    in The Journal of Supercomputing

    Article 11 August 2026

    

20. Multiview feature fusion-based graph representation model for drug-drug interaction prediction

    • Mengyuan Jin
    • Dan Liu
    • Fang Hu

    in Applied Intelligence

    Article 11 August 2026

    

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