sirimullalab / DLSCORE
DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
☆49Updated 2 years ago
Alternatives and similar repositories for DLSCORE:
Users that are interested in DLSCORE are comparing it to the libraries listed below
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆79Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆61Updated 9 months ago
- ☆85Updated last month
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆68Updated 7 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure☆50Updated 2 weeks ago
- ☆38Updated 4 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- 3D pharmacophore signatures and fingerprints☆102Updated 2 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆40Updated last year
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆67Updated 2 weeks ago
- ☆70Updated 2 years ago
- FreeSASA Python Module☆51Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- Enzyme datasets used to benchmark enzyme-substrate promiscuity models☆32Updated 3 years ago
- ☆34Updated 3 years ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆40Updated 2 years ago
- ☆31Updated 11 months ago
- Calculation of interatomic interactions in molecular structures☆87Updated 6 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Antibody paratope prediction using Graph Neural Networks with minimal feature vectors☆35Updated 2 years ago
- A simple Python library to generate model peptides☆81Updated 4 years ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- substructure search in large combinatorial spaces using openchemlib☆20Updated 2 months ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆43Updated 4 years ago