ikmckenz / adme-pred-py
Python implementation of common ADME properties.
☆33Updated last year
Alternatives and similar repositories for adme-pred-py:
Users that are interested in adme-pred-py are comparing it to the libraries listed below
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 5 months ago
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated last year
- 3D pharmacophore signatures and fingerprints☆102Updated 6 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆84Updated last month
- ☆85Updated last year
- Set of useful HADDOCK utility scripts☆48Updated 2 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆48Updated 5 years ago
- A Consensus Docking Plugin for PyMOL☆64Updated 5 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆99Updated last month
- ☆45Updated 2 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆32Updated 3 years ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆36Updated last year
- ☆45Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆59Updated last month
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year
- ☆31Updated last year
- ☆32Updated 3 years ago
- Compilation of chemoinformatics and machine learning techniques☆52Updated last year
- A Python library for structural cheminformatics☆93Updated 9 months ago
- ☆23Updated 9 months ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆40Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- LABODOCK: A Colab-Based Molecular Docking Tools☆41Updated 9 months ago
- ☆30Updated 4 years ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆44Updated 6 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆61Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆55Updated 9 months ago