JanainaCruz / DeepVS
Boosting Docking-Based Virtual Screening with Deep Learning
☆31Updated 4 years ago
Alternatives and similar repositories for DeepVS:
Users that are interested in DeepVS are comparing it to the libraries listed below
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆48Updated 6 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 7 months ago
- ☆30Updated 9 months ago
- RF-Score-VS binary☆30Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆38Updated 4 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆44Updated 4 years ago
- Python for chemoinformatics☆50Updated 5 years ago
- ☆45Updated 2 years ago
- ☆86Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- ☆45Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- ☆28Updated 2 years ago
- ☆24Updated 11 months ago
- ☆17Updated 11 months ago
- 2018 RDKit UGM☆14Updated 6 years ago
- An implementation of Delaney's ESOL method using the RDKit☆56Updated 6 years ago
- ☆27Updated 3 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 8 months ago
- Kinase-focused fragment library☆64Updated this week
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU☆12Updated 2 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆30Updated 4 years ago
- Materials from the 2022 UGM☆44Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Python package to facilitate the use of popular docking software☆15Updated last year
- ☆25Updated 5 years ago