smiles724 / MROT
☆12Updated last year
Alternatives and similar repositories for MROT:
Users that are interested in MROT are comparing it to the libraries listed below
- ☆13Updated 2 years ago
- ☆25Updated 9 months ago
- ☆22Updated 6 months ago
- ☆29Updated 10 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated 11 months ago
- ☆23Updated 8 months ago
- ☆14Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆16Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆16Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 9 months ago
- ☆29Updated 8 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 3 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆22Updated 9 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year
- ☆26Updated last year
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆25Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 3 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆12Updated 7 months ago
- ☆12Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆23Updated 3 months ago
- ☆12Updated 3 years ago
- The code for NeurIPS 2023 paper DSR☆11Updated last year
- ☆20Updated last year