XinhaoLi74 / Hierarchical-QSAR-Modeling
☆31Updated 5 years ago
Alternatives and similar repositories for Hierarchical-QSAR-Modeling:
Users that are interested in Hierarchical-QSAR-Modeling are comparing it to the libraries listed below
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- ☆64Updated 4 years ago
- Ligand bioactivity prediction☆55Updated 7 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆61Updated 9 months ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Kinase-focused fragment library☆64Updated last month
- Code for training machine learning model for reaction condition prediction☆40Updated 4 years ago
- ☆73Updated last year
- Open-source tool for synthons-based library design.☆74Updated 2 months ago
- Python for chemoinformatics☆51Updated 5 years ago
- Thompson Sampling☆65Updated 2 months ago
- ☆43Updated this week
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Materials from the 2022 UGM☆44Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- ☆26Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated this week
- Machine learning accelerated docking screens☆33Updated 2 months ago
- K-means clustering☆22Updated 3 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆56Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆59Updated last year
- Benchmarking deep learning models generating molecules in 3D☆15Updated 3 months ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆40Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆56Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆75Updated last year
- ☆34Updated last year
- ☆45Updated 2 years ago