Latest Research in Structure-Based Drug Engineering

Top Research Topics in Structure-Based Drug Engineering

• Computational Drug Discovery Methods — 4 papers
• Machine Learning — 4 papers
• Protein Structure and Dynamics — 3 papers
• Supramolecular Chemistry and Complexes — 1 papers
• Cellular transport and secretion — 1 papers
• Machine Learning in Bioinformatics — 1 papers
• Bioinformatics and Genomic Networks — 1 papers
• Nanopore and Nanochannel Transport Studies — 1 papers
• Biomolecules — 1 papers
• Soft Condensed Matter — 1 papers

Highest-Cited Papers

1. Public Database Leakage Distorts Model Rankings in Real-Spectra NMR Structure Elucidation
2. CDGA: A Host-Based Alignment and Descriptor Analysis Tool for Cyclodextrin Inclusion Complexes
3. EvoMut : A computational framework for engineering oxidative stability in proteins
4. Backbone and side chain 1H, 13C and 15N chemical shift assignment of the cargo-recognition domain MOTH of human TANGO1
5. AET5: A transcriptome-guided molecular generation framework with contrastive self-supervised learning
6. Accelerating Metagenomic Identification of DNA Sequences Using Artificial Neural Networks
7. Leveraging Discrete Function Decomposability for Scientific Design
8. Mechanistically Informed Open-World Enzyme Retrieval with a Dual-Tower Graph-Sequence Model
9. Decoding Oxidation State Landscapes Within Individual Native Peptides by Nanopore
10. PocketVE: Stable and Property-Guided Structure-Based Drug Design with Variance-Exploding Diffusion
11. Machine learned designs of functional colloidal foldamers
12. FuseDiff: Symmetry-Preserving Joint Diffusion for Dual-Target Structure-Based Drug Design
13. CMADiff: Cross-Modal Aligned Diffusion for Controllable Protein Generation
14. CatESO: Differentiable Enzyme Sequence Optimization Guided by Substrate-Aware K cat Prediction
15. Language-encoded network topology enables large language models to reason about complex networks
16. Impact of Structural Flexibility on Tunneling Contribution to the Reaction Mechanism of Spontaneous Succinimide Formation in Asn-Gly-Containing Peptides
17. Acep$K_{\rm a}$: Thermodynamics-Informed p$K_{\rm a}$ Prediction and Protonation-State Generation in PlayMolecule AI
18. Large Discovery Models: Empirically-grounded Model-Based Open-Ended Search
19. Integral Equation Theory for Coarse-Grained Modeling of Protein Hydration
20. Develop an algorithmic analytics-enabled end-to-end high-throughput platform for solubility, LogD, and ASD formulation screening

Sub-Regions

• Computational Drug Discovery Methods — 10 papers
• Machine Learning — 7 papers
• Lipid Membrane Structure and Behavior — 4 papers
• Mass Spectrometry Techniques and Applications — 4 papers
• Bioinformatics and Genomic Networks — 3 papers
• Biomolecules — 3 papers