XinhaoLi74 / Hierarchical-QSAR-ModelingLinks
☆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
Sorting:
- Conformer Multi-Instance Machine Learning☆59Updated last week
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆30Updated last year
- Kinase-focused fragment library☆66Updated last week
- ☆76Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- ☆58Updated 2 years ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 7 months ago
- ☆65Updated 4 years ago
- ☆45Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆93Updated 6 months ago
- ☆58Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆96Updated 7 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆76Updated 2 months ago
- ☆47Updated 5 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- rdkit scripts making life easier☆73Updated last week
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".