DrrDom / spci
Tool for mining structure-property relationships from chemical datasets
☆16Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for spci
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆33Updated 8 months ago
- ☆32Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated last year
- tools for building qsar models☆15Updated 5 years ago
- ☆27Updated 3 years ago
- ChEMBL Similarity Search☆17Updated 3 years ago
- ☆44Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆22Updated 6 years ago
- ☆17Updated 9 months ago
- ☆13Updated 11 months ago
- RF-Score-VS binary☆30Updated 6 years ago
- ☆27Updated 5 months ago
- An open library to work with pharmacophores.☆37Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆46Updated 3 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆23Updated 6 years ago
- ☆50Updated 4 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- MD pharmacophores and virtual screening☆32Updated 11 months ago