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.☆31Updated 4 years ago
- ☆46Updated 4 years ago
- ☆56Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- ☆27Updated 2 years ago
- ☆25Updated last year
- ☆20Updated 3 weeks ago
- ☆17Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 11 months ago
- ☆26Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 6 months ago
- ☆20Updated 2 years ago
- Tools to train synthesis prediction models☆27Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 3 months ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- ☆25Updated last year
- ☆34Updated last year
- ☆30Updated 3 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.☆50Updated 5 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Thompson Sampling☆73Updated 3 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆16Updated 6 months ago