melloddy / SparseChem
Fast and accurate machine learning models for biochemical applications.
☆55Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for SparseChem
- ☆56Updated 3 months ago
- Write reproducible code for getting and processing ChEMBL☆69Updated 9 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year
- Simple package for fast molecular similarity searches☆112Updated this week
- A foundational package for molecular predictive modelling☆86Updated 3 weeks ago
- Molecular MHFP fingerprints for cheminformatics applications☆85Updated last year
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆30Updated 5 years ago
- ☆45Updated 2 years ago
- Molecular filtering for drug discovery.☆53Updated 4 months ago
- Molecular standardisation tool☆74Updated 4 years ago
- Speed virtual screening by 50X☆88Updated last year
- Python for chemoinformatics☆107Updated 3 years ago
- ChEMBL database structure pipelines☆193Updated 2 months ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆32Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆67Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 4 months ago
- substructure search in large combinatorial spaces using openchemlib☆19Updated 2 months ago
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆40Updated 4 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆42Updated last year
- An implementation of Delaney's ESOL method using the RDKit☆54Updated 6 years ago
- pythonic interface to virtual screening software☆86Updated last year
- Derivation of structural alerts from bioactivity data sets☆29Updated 8 years ago
- ☆27Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆148Updated this week
- Materials from the 2022 UGM☆43Updated 2 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆52Updated 2 years ago
- Practical Cheminformatics Blog Posts☆52Updated 2 weeks ago
- ☆62Updated 3 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆96Updated last month