Virtual Drug Screening

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 potent benzoxazepine RIPK1 inhibitors through 3D-QSAR, ADMET, docking, and MD/MM-PBSA simulations

   • Zhenfang Wang
   • Hongli Song
   • Taigang Liang

   in Chemical Papers

   Article 19 August 2026

   

3. 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

   

4. Zidesamtinib (Jideytro®): a new selective, brain-penetrant ROS1 inhibitor approved for the treatment of ROS1-positive non-small cell lung cancer

   • Sumi Lee
   • Longqin Hu

   in Medicinal Chemistry Research

   Article Open access 18 August 2026

   

5. Beyond gluten-free diet: repurposing pitavastatin and lubiprostone as cathepsin S inhibitors for celiac disease therapy

   • Rahul Soloman Singh
   • Gladson David Masih
   • Bikash Medhi

   in In Silico Pharmacology

   Article 18 August 2026

   

6. 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

   

7. 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

   

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. Network Pharmacology & Bioinformatics Insights Elucidate Garcinol as a Promising Natural MAO-B Inhibitor for Alzheimer’s Disease

   • Rohit Singh Negi
   • Nitish Kumar
   • Sunil Kumar Mishra

   in Current Behavioral Neuroscience Reports

   Article 15 August 2026

   

10. 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

    

11. Sequence-centric deep learning druggability prediction using protein language models with multi-scale attention and feature fusion

    • Zahra Kafi
    • Khosro Rezaee
    • Hossein Eslami

    in Journal of King Saud University Computer and Information Sciences

    Article Open access 14 August 2026

    

12. Integrated computational and preclinical evaluation of drug repurposing candidates for KRAS-mutant non-small cell lung cancer

    • Anisha Jain
    • Chandan Dharmashekar
    • M. N. Nagendra Prasad

    in Scientific Reports

    Article Open access 13 August 2026

    

13. Mapping the Global Technology Landscape and Dynamic Evolution of Artificial Intelligence-assisted Drug R&D Based on Patent Analysis

    • Jinbao Wen
    • Xiang Yu
    • Wei Yang

    in Journal of Pharmaceutical Innovation

    Article 12 August 2026

    

14. Multimodal deep learning with a joint uncertainty quantification scheme for drug–target interaction prediction

    • Xingyu Xu
    • Huilin Xie
    • Yun Chen

    in Molecular Diversity

    Article 12 August 2026

    

15. Deep learning–assisted virtual screening of a large chemical library for selective GSK3β inhibitors

    • Tanmaykumar Varma
    • Pradnya Kamble
    • Prabha Garg

    in Molecular Diversity

    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. In Vitro–In Vivo Correlation (IVIVC) in Transdermal Drug Delivery Systems: Models, Regulatory Perspectives and Translational Challenges

    • Uday Sankar Chakrabarty
    • Amrita Chakraborty
    • Dibya Sinha

    in Pharmaceutical Research

    Article 11 August 2026

    

18. One-Pot Synthesis of Naphthalen-2-Thiazolidinones as Potential Breast Cancer Therapeutics: An Integrative Approach Using Network Pharmacology, Biomolecular Simulations and in Vitro Evaluation

    • Chilamakuru Naresh Babu
    • Mazin Aboobaida Abdalla Abdelaziz
    • Singirisetty Triveni

    in Journal of Pharmaceutical Innovation

    Article 10 August 2026

    

19. Artificial intelligence in drug discovery — what it is, where we stand and the path forward

    • Andreas Bender
    • Morgan C. Thomas
    • Isidro Cortes-Ciriano

    in Nature Reviews Drug Discovery

    Article 07 August 2026

    

20. MKASynergy: an adaptive method for drug synergy prediction via a mixture-of-experts kernel mechanism

    • Cundong Lin
    • Jiancheng Ni
    • Yanwei Wang

    in Network Modeling Analysis in Health Informatics and Bioinformatics

    Article 07 August 2026

    

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