chembl / compound_target_pairs_datasetLinks
Automatic extraction of interacting compound-target pairs from ChEMBL.
☆18Updated last month
Alternatives and similar repositories for compound_target_pairs_dataset
Users that are interested in compound_target_pairs_dataset are comparing it to the libraries listed below
Sorting:
- ☆26Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆20Updated last year
- ☆21Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- ☆22Updated 10 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆17Updated 10 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ☆27Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- ☆13Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆16Updated last year
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- ☆52Updated 6 months ago
- Official Implementation of CompassDock☆20Updated last year
- ☆12Updated 4 years ago
- Deep Binding Structure RMSD Prediction☆22Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year