Computational methods in drug discovery

Scholarly Works

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• Howard, J. B.; Narayanasamy, A.; Lindert, S. Improving Protein Structure Prediction Using Integrative Cryo-EM and Ion Mobility Mass Spectrometry Modeling. Journal of chemical theory and computation 2026. doi:10.1021/acs.jctc.6c00265
• Tuncal, A.; Kalkan, R. Integrative In Silico Identification of TP53-Associated Drug Repurposing Candidates in Lung Adenocarcinoma. Pharmaceuticals (Basel, Switzerland) 2026, 19, 761. doi:10.3390/ph19050761
• Kumari, N.; Tantray, J.; Agrawal, A.; Nagdev, S.; Kumar, M. V.; Rout, S. K. Strategic Pathways for Future GPCR Research and Development. Emerging Paradigms in Pharmaceutical Research; Springer Nature Singapore, 2026; pp 269–295. doi:10.1007/978-981-95-9081-0_11
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• Nadeem, S.; Siddique, F.; Mahmood, K. Theoretical investigation of Push–Pull substituted trans-stilbenes as potential natural chromophores: a DFT and TD-DFT study on charge transfer. Molecular Physics 2026. doi:10.1080/00268976.2026.2664230
• Bostandoost, R.; Lechowicz, A.; Hanafy, W. A.; Shenoy, P.; Hajiesmaili, M. Quantifying the Carbon Reduction of DAG Workloads: A Job Shop Scheduling Perspective. In Proceedings of the 2nd International Workshop on Systems and Methods for Sustainable Large-Scale AI (GreenSys), ACM, 2026; pp 1–6. doi:10.1145/3802973.3804454
• Yılmaz, M.; Kebiroğlu, M. H. Unveiling the Pharmacological Potential of a Pyrazole–Benzodioxole Hybrid Computational Analysis, ADMET Screening, and Molecular Docking Against ABL Tyrosine Kinase. ChemistrySelect 2026, 11. doi:10.1002/slct.73323
• Avdičević, A.; Lešnik, S.; Bren, U.; Čavka, L. CDK4/6 Inhibitors for Breast Cancer Therapy-A Review of Clinical Trials, Structural and Computational Approaches. Pharmaceuticals (Basel, Switzerland) 2026, 19, 610. doi:10.3390/ph19040610
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• Halahakoon, A. J. In silico analysis of tubulin self-assembly inhibition and pharmaceutical profiling of novel vinca alkaloid derivatives. Journal of Research in Pharmacy 2026, 30, 388–403. doi:10.12991/jrespharm.1695512
• Dauod, S.; Taha, M. O. Recent developments in pharmacophore-based modeling of Ca2+/Calmodulin-dependent protein kinase II delta (CaMkIIδ) inhibitors for heart failure therapy. Expert opinion on drug discovery 2026, 21, 417–431. doi:10.1080/17460441.2026.2643408
• Ameji, P. J.; Uzairu, A.; Shallangwa, G. A.; Uba, S.; Ibrahim, M. T. Chemoinformatics-based discovery of new indole-1,2,4 triazole analogues with potential for the treatment of typhoid fever. Discover Chemistry 2026, 3. doi:10.1007/s44371-026-00559-y
• Zhang, L.; Wang, Z.; Liu, W.; Duan, X.; Dai, Q. Twin cross contrastive learning with multi-modality fusion for drug-target affinity prediction. Artificial intelligence in medicine 2026, 176, 103394. doi:10.1016/j.artmed.2026.103394
• Romário-Silva, D.; de Brito Costa, E. M. M.; Silva, J. P. R.; Campos, L. T.; Batista, V. M. A.; de Araújo, C. V.; Albino, S. L.; de Farias, A. G. C.; dos Santos Nascimento, I. J.; de Moura, R. O. Bioinformatics in Antifungal Design: Strategies To Overcome Resistance from a Proteomic Perspective. Current Fungal Infection Reports 2026, 20. doi:10.1007/s12281-026-00523-4
• Wei, Y.; Wei, M.-M.; Zhao, B.-W.; You, Z.-H.; Wang, L. Multi-relational knowledge graph for drug-drug interaction prediction via dual aggregation and collaborative optimization. Bioorganic chemistry 2026, 173, 109678. doi:10.1016/j.bioorg.2026.109678
• Boiko, D. A.; Polynski, M. V. Pondering the Future of Chemical Research Amid the Wider Adoption of Artificial Intelligence Technologies. Chemistry (Weinheim an der Bergstrasse, Germany) 2026, 32, e03630. doi:10.1002/chem.202503630
• Gunasekaran, S.; Saravanan, P.; Gupta, S.; Vedagiri, H. Identification of potent PDIA3 small molecule agonists via structure- and ligand-based drug discovery: a targeted approach to mitigate ER stress associated protein misfolding. Journal of Proteins and Proteomics 2026, 17, 33–58. doi:10.1007/s42485-026-00206-1
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