tiantz17 / MolSHAPLinks
Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
☆24Updated 2 years ago
Alternatives and similar repositories for MolSHAP
Users that are interested in MolSHAP are comparing it to the libraries listed below
Sorting:
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆47Updated 5 years ago
- ☆61Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆17Updated 3 years ago
- Open-source tool for synthons-based library design.☆84Updated 11 months ago
- ☆56Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Examples of MolScore implementations☆11Updated last year
- ☆38Updated 4 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- ☆22Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 2 weeks ago
- ☆29Updated 2 years ago
- ☆26Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- ☆77Updated 2 years ago
- ☆35Updated last year
- ☆19Updated 3 years ago
- ☆42Updated 3 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- ☆27Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Thompson Sampling☆78Updated 7 months ago
- Tools to train synthesis prediction models☆29Updated last year
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago