PatWalters / chembl_sim
ChEMBL Similarity Search
☆17Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for chembl_sim
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- ☆27Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- ☆17Updated 9 months ago
- An implementation of the Solubility Forecast Index (SFI)☆19Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆22Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆40Updated 5 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ☆33Updated 8 months ago
- Machine learning accelerated docking screens☆27Updated last month
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆26Updated 9 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 6 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- ☆27Updated 5 months ago
- ☆44Updated 4 years ago
- Automate MD associated calculations☆35Updated this week
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- ☆26Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago