sirimullalab / DLSCORELinks
DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
☆48Updated 2 years ago
Alternatives and similar repositories for DLSCORE
Users that are interested in DLSCORE are comparing it to the libraries listed below
Sorting:
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- ☆38Updated 4 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆104Updated 4 years ago
- This is a machine-learning based protein-ligand scoring function.☆51Updated 4 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Speed virtual screening by 50X☆94Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- ☆92Updated 4 months ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆42Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- ☆46Updated 2 years ago
- ☆35Updated 3 years ago
- A simple Python library to generate model peptides☆87Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- ☆28Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆33Updated last year
- ☆51Updated 2 years ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- Calculation of interatomic interactions in molecular structures☆75Updated 3 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆34Updated last year
- Predicting protein-ligand binding sites using deep convolutional neural network☆50Updated 9 months ago
- Biosynthesis Navigator for Natural Products☆48Updated 3 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago