Latest Research in Computational Drug Discovery Methods
10 research papers · 2026 median publication year
Top Research Topics in Computational Drug Discovery Methods
- Computational Drug Discovery Methods — 3 papers
- Machine Learning — 2 papers
- Supramolecular Chemistry and Complexes — 1 papers
- Cellular transport and secretion — 1 papers
- Cyclopropane Reaction Mechanisms — 1 papers
- Computational Engineering, Finance, and Science — 1 papers
- Chemical Physics — 1 papers
Highest-Cited Papers
- Public Database Leakage Distorts Model Rankings in Real-Spectra NMR Structure Elucidation
- CDGA: A Host-Based Alignment and Descriptor Analysis Tool for Cyclodextrin Inclusion Complexes
- Backbone and side chain 1H, 13C and 15N chemical shift assignment of the cargo-recognition domain MOTH of human TANGO1
- AET5: A transcriptome-guided molecular generation framework with contrastive self-supervised learning
- Leveraging Discrete Function Decomposability for Scientific Design
- CatESO: Differentiable Enzyme Sequence Optimization Guided by Substrate-Aware K cat Prediction
- Risk-Sensitive Reward Composition for Conditional GFlowNets
- Acep$K_{\rm a}$: Thermodynamics-Informed p$K_{\rm a}$ Prediction and Protonation-State Generation in PlayMolecule AI
- Large Discovery Models: Empirically-grounded Model-Based Open-Ended Search
- DASH: A Pocket-Aware and Objective-Aware Framework for Million-Scale Structure-Based Molecular Generation