ci-lab-cz / ibenchmark
Benchmark interpretation of QSAR models
☆15Updated 2 years ago
Alternatives and similar repositories for ibenchmark:
Users that are interested in ibenchmark are comparing it to the libraries listed below
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆23Updated 7 years ago
- PIDGINv4☆10Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆18Updated 3 weeks ago
- ☆27Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Python API for Pharmer☆11Updated 5 years ago
- Practical Cheminformatics Blog Posts☆56Updated last week
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 8 months ago
- cime public repository☆33Updated 2 years ago
- ☆13Updated 2 years ago
- ☆44Updated 4 years ago
- ☆32Updated 4 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 8 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 3 years ago
- Experiments for the method comparison paper.☆21Updated last month
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- ☆16Updated 2 years ago
- ☆22Updated 2 months ago
- ☆26Updated last year
- A lightweight visualization tool for molecules and their properties☆14Updated 7 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago