Computational methods in drug discovery

Scholarly Works

• Dauod, S.; Taha, M. O. Recent developments in pharmacophore-based modeling of Ca 2+/ Calmodulin-dependent protein kinase II delta (CaMkIIδ) inhibitors for heart failure therapy. Expert Opinion on Drug Discovery 2026, 1–15. 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
• 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, 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
• Chen, J.; Liu, Q.; Zhang, L. Future-oriented precision creation: recent advances in the intelligent design and synthesis of fine chemicals. ENGINEERING Chemical Engineering 2026, 20. doi:10.1007/s11705-026-2658-2
• Howard, J. B.; Narayanasamy, A.; Lindert, S. Improving Protein Structure Prediction Using Integrative Cryo-EM and Ion Mobility Mass Spectrometry Modeling. 2026. doi:10.64898/2026.02.07.704481
• Xiao, Q.; Wang, Y.; Shen, Z.; Mo, J.; Li, C.; Jiang, R.; Zhang, J.; Zhou, Y.; Dong, X.; Wang, H.; Liu, T. Discovery and optimization of Menin-MLL inhibitors targeting acute myeloid leukemia. European journal of medicinal chemistry 2026, 307, 118641. doi:10.1016/j.ejmech.2026.118641
• Kanapeckaitė, A.; Okuyan, S.; Wagg, D. J.; Koster, J.; Jančorienė, L.; Sakalauskaitė, I.; Brasiu̅nienė, B.; Townsend-Nicholson, A. Fragment-Guided New Therapeutic Molecule Discovery and Mapping of Clinically Relevant Interactomes. Journal of chemical information and modeling 2026, 66, 1482–1497. doi:10.1021/acs.jcim.5c02503
• Afiadenyo, M.; Hamidu, S.; Obiri-Yeboah, D.; Amponsah, S. K.; Dankwah, K.; Adams, L. Structure-Guided Discovery of Potent Polo-Like Kinase 1 Inhibitors for Breast Cancer Therapy. Journal of Pharmaceutical Innovation 2026, 21. doi:10.1007/s12247-025-10362-4
• Orencio, S. S. M.; Villaflores, O. B.; Saputra, F.; Audira, G.; Hsiao, C.-D.; Vasquez, R. D. Dual potential of tetrandrine: Antiangiogenic efficacy and safety liabilities revealed through in silico, in vitro, and zebrafish models. Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 2026, 210, 115967. doi:10.1016/j.fct.2026.115967
• Kathiresan, N.; Abishek, K.; Abinaya, S.; Sangavi, P.; Desai, D.; Kulanthaivel, L. Targeting Oncogenic STAT3 Pathways in Osteosarcoma With Serratia marcescens Peptides. Peptide Science 2026, 118. doi:10.1002/pep2.70022
• A. Makki, A.; Oubeid, F.; Edris, A.; Mamoun, R.; Yousif, M.; B. Ali, M.; Mohamed Tom, D.; Abbas, A.; Ibraheem, W.; A. Alzain, A.; Osman, W.; Ashour, A. Computational identification of erα antagonists derived from natural products for breast cancer treatment. Salud, Ciencia y Tecnología 2026, 6, 2681. doi:10.56294/saludcyt20262681
• Brahmbhatt, H.; Trivedi, R.; Soni, P.; Soni, V. Advancements in Computer-Aided Drug Discovery and Development: A Comprehensive Overview. Frontiers in Computational Chemistry; BENTHAM SCIENCE PUBLISHERS, 2025; pp 1–10. doi:10.2174/9798898812164125080003
• Agrwal, A.; Kumar, R.; Maheshwari, S.; Sharma, M.; Batra, C. M.; Sharma, S.; Gaur, V. Mathematical and Artificial Intelligence Techniques in Modern Drug Discovery: A Review. Drug development research 2025, 87, e70212. doi:10.1002/ddr.70212
• Uslu, H.; Das, B.; Dagdogen, H. A.; Santur, Y.; Yılmaz, S.; Turkoglu, I.; Das, R. Discovery of new anti-HIV candidate molecules with an AI-based multi-stage system approach using molecular docking and ADME predictions. Chemometrics and Intelligent Laboratory Systems 2025, 267, 105543. doi:10.1016/j.chemolab.2025.105543
• Huang, X.; Ting, L.; Dao, T.-K.; Nguyen, T.-X.-H.; Nguyen, T.-T. Optimizing the Drug Discovery Pipeline: A Multi-objective Approach with Genetic Algorithms. Smart Innovation, Systems and Technologies; Springer Nature Singapore, 2025; pp 81–92. doi:10.1007/978-981-96-4434-6_8
• Kumar, D.; Jangir, M.; Sharma, G. C.; Yadav, V.; Sharma, V. Evaluation of cytotoxic and antibacterial activities of multiple compound groups against A549 lung cancer cells and clinically relevant Bacteria. Results in Chemistry 2025, 18, 102863. doi:10.1016/j.rechem.2025.102863
• Soh-Kamdjo, C.; González-Montero, M.-C.; García-Estrada, C.; Melcón-Fernández, E.; Fernández-Rubio, C.; Pérez-Pertejo, Y.; Reguera, R. M.; Balaña-Fouce, R. Discovery of Potential Antileishmanial Compounds Through Phenotypic Screening of an Alkaloid Library. Molecules (Basel, Switzerland) 2025, 30, 4210. doi:10.3390/molecules30214210

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