Latest Research in In Silico Drug Design

Top Research Topics in In Silico Drug Design

• Computational Drug Discovery Methods — 87 papers
• Machine Learning — 22 papers
• Metabolomics and Mass Spectrometry Studies — 10 papers
• Quantitative Methods — 6 papers
• Mass Spectrometry Techniques and Applications — 5 papers
• Alzheimer's disease research and treatments — 4 papers
• Biomolecules — 4 papers
• Phytochemicals and Antioxidant Activities — 4 papers
• Genomics and Rare Diseases — 3 papers
• Histone Deacetylase Inhibitors Research — 3 papers

Highest-Cited Papers

1. Investigating causality between principal components in protein dynamics (1 citations)
2. 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)
3. Measuring AI Progress in Drug Discovery: A Reproducible Leaderboard for the Tox21 Challenge (1 citations)
4. Organelle partitioning in the multi-budding yeast Aureobasidium pullulans (1 citations)
5. Salicylate-based biocompatible ionic liquids as selective modulators of antineoplastic agents cisplatin and doxorubicin
6. Allicin activates ER stress-induced IRE1α-JNK pathway and apoptosis via caspase-3/9 in BT-549 cell line
7. EVOLUTION OF COMPUTER-AIDED DRUG DESIGN: EMERGING TECHNOLOGIES AND FUTURE OPPORTUNITIES IN DRUG DISCOVERY
8. EVOLUTION OF COMPUTER-AIDED DRUG DESIGN: EMERGING TECHNOLOGIES AND FUTURE OPPORTUNITIES IN DRUG DISCOVERY
9. Scalable molecular representations enabled by multimodal fusion and sequence distillation
10. Cryo-EM structure of ex vivo Sup35 yeast prion and the factors defining prion phenotype
11. Resonant Coupling Between Ultra-Low Frequency Space Waves and Biological Membrane Dynamics via Stochastic Resonance: A Comprehensive Biophysical Model
12. Bridging Nature, Data, and Artificial Intelligence: An Interdisciplinary Approach for Natural Products Discovery
13. The Benchmark Number Is Not the Deployment Number: Rank Collapse and Base-Rate Collapse, Measured Across Four Domains
14. DockM8: an all-in-one open-source platform for consensus virtual screening in drug design
15. Computational drug repurposing against histone acetyltransferase p300 for non-hormonal treatment of endometriosis using virtual screening and molecular dynamics simulations
16. Integrated In Silico and Experimental Insights into Immunomodulatory Toll-Like Receptor 7/8 Agonists with Anticancer Potential
17. A hybrid BiLSTM transformer model for drug synergy prediction
18. Pose Reproduction, Cross Docking, Database Enrichment, and Reverse Docking Benchmarks for DOCK6, Vina, and AutoDock 4 with Emphasis on Approved Drugs
19. A Robust DIA-Based Platform for Large-Scale Plasma Glycoproteomics and Biomarker Discovery
20. CGA-DTA: interaction-conditioned graph topology and cross-graph attention for drug--target affinity prediction

Sub-Regions

• Metabolomic Microbiome Integrative Mapping — 146 papers
• Natural Antidiabetic Therapeutic Agents — 100 papers
• Network Pharmacology Discovery Platforms — 99 papers
• Pharmacokinetic Phytochemical Profiling — 86 papers
• Generative Molecular Representation Architectures — 36 papers
• Multimodal Target Interaction Modeling — 28 papers
• Physics-Informed Ligand Bioactivity Prediction — 26 papers
• Structural Docking Benchmarking Frameworks — 17 papers