melloddy / MELLODDY-TUNER
☆56Updated 5 months ago
Alternatives and similar repositories for MELLODDY-TUNER:
Users that are interested in MELLODDY-TUNER are comparing it to the libraries listed below
- Fast and accurate machine learning models for biochemical applications.☆55Updated 3 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated 2 years ago
- Write reproducible code for getting and processing ChEMBL☆71Updated last year
- Materials from the 2022 UGM☆44Updated 2 years ago
- ☆56Updated last year
- ☆77Updated 11 months ago
- Molecular filtering for drug discovery.☆54Updated 3 weeks ago
- ☆28Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆66Updated 3 years ago
- Open-source tool for synthons-based library design.☆71Updated 3 weeks ago
- Multi-instance ML for ligand bioactivity prediction☆55Updated 6 months ago
- A foundational package for molecular predictive modelling☆90Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆48Updated 6 years ago
- Simple package for fast molecular similarity searches☆120Updated last week
- ☆70Updated 5 months ago
- RF-Score-VS binary☆30Updated 6 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆32Updated 2 months ago
- Speed virtual screening by 50X☆89Updated last year
- QSARtuna: QSAR model building with the optuna framework☆110Updated 3 months ago
- Practical Cheminformatics Blog Posts☆56Updated last week
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆48Updated 4 years ago
- pythonic interface to virtual screening software☆86Updated last year
- ☆45Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆30Updated 4 years ago
- Thompson Sampling☆55Updated last month
- ☆69Updated 2 years ago
- AI-powered Virtual Screening☆83Updated last year
- ☆45Updated 2 years ago