fimrie / DeepCoy
☆23Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for DeepCoy
- RF-Score-VS binary☆30Updated 6 years ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- ☆16Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- ☆26Updated 7 months ago
- ☆30Updated 7 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆23Updated 2 years ago
- ☆18Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 6 months ago
- Python package to facilitate the use of popular docking software☆15Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆22Updated 10 months ago
- ☆85Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 5 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated last year
- ☆18Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆10Updated 6 months ago
- Collection of scripts / notebooks to reliably select datasets☆27Updated 9 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆23Updated last month
- ☆15Updated 2 years ago
- ☆28Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year