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:
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆21Updated 2 years ago
- ☆26Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- ☆22Updated 9 months ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆22Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆25Updated last year
- ☆27Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- ☆12Updated 4 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆16Updated 10 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ☆20Updated last year
- ☆13Updated last year
- ☆21Updated 10 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- Deep Binding Structure RMSD Prediction☆22Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- ☆16Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆17Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year