sirimullalab / openDMPK
Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.
☆25Updated 3 years ago
Alternatives and similar repositories for openDMPK:
Users that are interested in openDMPK are comparing it to the libraries listed below
- ☆32Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- ☆28Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆61Updated 8 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- RF-Score-VS binary☆30Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 4 months ago
- ☆26Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated 11 months ago
- ☆33Updated 11 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆9Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆34Updated 3 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆40Updated last week
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆30Updated 4 years ago
- Machine learning accelerated docking screens☆27Updated last month
- The code for the QuickVina homepage.☆30Updated 2 years ago
- An open library to work with pharmacophores.☆44Updated last year
- ☆86Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated 3 months ago
- ☆21Updated last year
- Massively multitask stacked model for predicting activity of thousands of biological assays☆33Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year