bentyeh / tox21_cs221
Modeling and prediction of drug toxicity from chemical structure
☆22Updated 4 years ago
Alternatives and similar repositories for tox21_cs221:
Users that are interested in tox21_cs221 are comparing it to the libraries listed below
- Code for training machine learning model for reaction condition prediction☆39Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆95Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 6 months ago
- An integrated negative design python library for desirable HTS/VS database design☆44Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated this week
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆61Updated 8 months ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- MIL for ligand bioactivity prediction☆55Updated 6 months ago
- ☆56Updated last year
- ☆73Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆90Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆73Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 4 years ago
- ☆42Updated 4 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- Molecular vectorization and batch generation☆51Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆48Updated 6 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆78Updated 4 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆76Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Open-source tool for synthons-based library design.☆73Updated last month