Latest Research in Computational Drug Discovery Methods

Top Research Topics in Computational Drug Discovery Methods

• Computational Drug Discovery Methods — 8 papers
• Metabolomics and Mass Spectrometry Studies — 2 papers
• Phosphodiesterase function and regulation — 2 papers
• Mass Spectrometry Techniques and Applications — 1 papers
• Bioinformatics and Genomic Networks — 1 papers
• Glutathione Transferases and Polymorphisms — 1 papers
• Bone Metabolism and Diseases — 1 papers
• Protein Degradation and Inhibitors — 1 papers
• Histone Deacetylase Inhibitors Research — 1 papers
• Gut microbiota and health — 1 papers

Highest-Cited Papers

1. Drug Design Studio (DDS) 2.0: A Unified Platform for Network Pharmacology Integrated with Docking and Virtual Screening Workflow for Covalent/Non-Covalent Binders (1 citations)
2. InSitu Untargeted Metabolite Identification and Spatial Mapping by Clustering Resampling Mass Spectrometry Imaging
3. Cracking ERα Y537S Resistance: Explainable Machine Learning-Guided Discovery and Molecular Dynamics Validation of Stable Candidate Ligands
4. From in silico prediction to experimental validation: Identification of drugs and novel synergistic combinations that inhibit growth of inflammatory breast cancer cells
5. Integrative computational repositioning of Foretinib and PF-03715455 as potential GSTP1 inhibitors for cancer chemosensitization
6. Network propagation in bipartite metabolite–reaction graphs for metabolomic data exploration
7. Virtual Screening and Molecular Dynamics Simulations Identifying Natural Product-Derived Cathepsin K Inhibitors as Potential Therapeutics for Osteoporosis
8. Enhancing interpretability in metabolomics: ranking metabolites by their impact on graph neural network predictions
9. Comparator-Dependent Druggability and Safety of Spiro-Terpenoid Scaffolds: A Proteome-Scale Pocket-Transfer Screen
10. Comparator-Dependent Druggability and Safety of Spiro-Terpenoid Scaffolds: A Proteome-Scale Pocket-Transfer Screen
11. Tearing Down Scientific Boundaries: Frontiers in Medicinal Chemistry 2026
12. In Silico Design and Computational Evaluation of Pyrazolo Cinnoline Analogs as Potential Phosphodiesterase Inhibitors for Breast Cancer
13. In Silico Design and Computational Evaluation of Pyrazolo Cinnoline Analogs as Potential Phosphodiesterase Inhibitors for Breast Cancer
14. Structure-based discovery of coumarin-derived HDAC2 inhibitor through integrated computational bioassays, steered molecular dynamics, network analysis and SAR
15. Benchmarking methods for extracting microbial signal from host-dominated metatranscriptomes
16. Natural Product‐Derived ErbB1 Inhibitors Identified Through Machine Learning‐Based QSAR, Molecular Docking, and Molecular Dynamics Simulations
17. Network Pharmacology‒Guided in Silico Screening and Molecular Dynamics Investigation of Madecassoside for Leprosy
18. Interpretable Prediction Of SARS-CoV-2 Drug Efficacy And Cytotoxicity Using Multivariate Adaptive Regression Splines
19. Artificial Intelligence-Guided Prioritization and Experimental Evaluation of Synergistic Target Combinations for Breast Cancer Therapy
20. Integrating Chemistry and Biology: Evolving Design Principles Across Therapeutic Modalities