Latest Research in Computational Drug Discovery Methods
11 research papers · 2026 median publication year
Top Research Topics in Computational Drug Discovery Methods
- Computational Drug Discovery Methods — 3 papers
- Mass Spectrometry Techniques and Applications — 1 papers
- Chemistry and Chemical Engineering — 1 papers
- Folate and B Vitamins Research — 1 papers
- Computer Vision and Pattern Recognition — 1 papers
- Control Systems and Identification — 1 papers
- Hematopoietic Stem Cell Transplantation — 1 papers
- Monoclonal and Polyclonal Antibodies Research — 1 papers
- Methodology — 1 papers
Highest-Cited Papers
- MSIonization: A Machine Learning Tool for Ionization Mode Prediction of Small Molecules
- Integrating artificial intelligence and quantum chemistry for sustainable pharmaceutical retrosynthesis
- Targeting the Selectivity Barrier in One-Carbon Metabolism: Rutaecarpine Preferentially Inhibits MTHFD2 over MTHFD1
- Activity Landscape Roughness Anticipates Machine-Learning Reliability Across Environmental Chemistry Endpoints
- ToxBench: a leakage-audited multi-task benchmark for predictive toxicology with calibration, uncertainty, and applicability domain analysis
- FigEx2: Visual-Conditioned Panel Detection and Captioning for Scientific Compound Figures
- Robust calibration of generalised Lotka-Volterra models
- FROM EMPIRICAL HERBAL MEDICINE TO PREDICTIVE THERAPEUTICS: THE ROLE OF AI AND MULTI-OMICS
- A Physiologically-Based Pharmacokinetic Model to Predict Posaconazole Suspension Exposure and Optimize Dosing Strategy in Pediatric Hematology Patients: Incorporating the Impact of Food Intake
- Dose Exploration Based on Quantitative Pharmacokinetic Analysis of Monoclonal Antibodies for Pediatric Immune-Mediated Diseases: Current Evidence and Future Directions
- A general-purpose sensitivity method for multiple simultaneous parameter perturbations in stochastic reaction networks