JanainaCruz / DeepVSLinks
Boosting Docking-Based Virtual Screening with Deep Learning
☆32Updated 5 years ago
Alternatives and similar repositories for DeepVS
Users that are interested in DeepVS are comparing it to the libraries listed below
Sorting:
- ☆45Updated 3 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Updated last year
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 7 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Updated 4 years ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- DeltaVina scoring function☆42Updated 8 years ago
- ☆52Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- This is a machine-learning based protein-ligand scoring function.☆53Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- ☆17Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆29Updated 2 years ago
- ☆38Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 8 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆37Updated 4 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- ☆32Updated 6 years ago
- ☆32Updated 9 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆83Updated 5 years ago
- Speed virtual screening by 50X☆97Updated 2 years ago
- ☆56Updated last year