jrash / chemmodlab
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
☆15Updated last year
Related projects ⓘ
Alternatives and complementary repositories for chemmodlab
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated last year
- Computational Analysis of Novel Drug Opportunities☆35Updated 3 weeks ago
- ☆27Updated 6 months ago
- ☆13Updated 3 years ago
- Pipeline for assessing the tractability of potential targets (starting from Gene IDs)☆20Updated 3 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆16Updated 4 years ago
- ☆9Updated 5 years ago
- PyMOL Plugin for displaying polar contacts☆16Updated 5 years ago
- ☆20Updated 3 years ago
- comparing drug classification methods☆18Updated 4 years ago
- A unified and modular interface to homology modelling software☆11Updated last year
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Updated 6 years ago
- Paper for release☆11Updated 3 years ago
- Target prediction☆12Updated 4 years ago
- ☆10Updated last year
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆13Updated 2 years ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆27Updated 4 months ago
- ☆14Updated 2 years ago
- ☆9Updated last year
- Code available for the quantitative pharmacophores☆10Updated 2 years ago
- Workshops on Computational Biology organized by our lab☆10Updated 7 months ago
- ☆16Updated last year
- MEGADOCK on Google Colaboratory☆14Updated last year
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆17Updated 6 years ago
- A collection of molecular modelling tools for UCSF Chimera☆17Updated 5 years ago
- Matrix factorization and deep learning for molecular property prediction☆12Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Updated 5 years ago