compsciencelab / PromptSMILES
Scaffold decoration and fragment linking with chemical language models and RL
☆22Updated 4 months ago
Related projects: ⓘ
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated 10 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆16Updated 3 weeks ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- ☆15Updated last month
- ☆18Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- ☆13Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆42Updated 2 years ago
- ☆22Updated 4 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆15Updated 3 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆16Updated last year
- Automate MD associated calculations☆22Updated this week
- ☆33Updated 6 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆25Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆30Updated 8 months ago
- ☆28Updated 2 months ago
- ☆9Updated 2 years ago
- ☆44Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆29Updated 4 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆43Updated 6 months ago
- ChEMBL Similarity Search☆16Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆29Updated this week
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆10Updated 6 months ago
- ☆27Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- Collection of scripts / notebooks to reliably select datasets☆26Updated 7 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 4 months ago
- ☆22Updated 3 years ago
- ☆18Updated last year