sirimullalab / openDMPKLinks
Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.
☆26Updated 3 years ago
Alternatives and similar repositories for openDMPK
Users that are interested in openDMPK are comparing it to the libraries listed below
Sorting:
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated this week
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆72Updated last year
- Computational Chemistry Workflows☆54Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- ☆20Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆28Updated 2 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 6 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 5 months ago
- ☆17Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- cime public repository☆33Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆27Updated 9 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- ☆51Updated 2 years ago