smiles724 / MROTLinks
☆12Updated 5 months ago
Alternatives and similar repositories for MROT
Users that are interested in MROT are comparing it to the libraries listed below
Sorting:
- Structure-based drug design based on Retrieval Augmented Generation☆22Updated last week
- ☆12Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆31Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆17Updated 10 months ago
- ☆27Updated last year
- ☆25Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated last year
- ☆26Updated 2 years ago
- ☆24Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆38Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- ☆16Updated 3 years ago
- ☆15Updated 2 years ago
- ☆12Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- ☆13Updated last year
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆29Updated 3 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆14Updated 3 years ago
- ML-guided visual inspection for molecular docking☆20Updated 5 months ago
- ☆23Updated last month
- ☆31Updated 2 months ago
- ☆12Updated 3 years ago
- ☆16Updated last year
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago