WIMNZhao / AIR
AI-augmented R-group exploration in medicinal chemistry
☆16Updated 7 months ago
Alternatives and similar repositories for AIR:
Users that are interested in AIR are comparing it to the libraries listed below
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- ☆16Updated 10 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 10 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- ☆16Updated 8 months ago
- ☆11Updated 10 months ago
- ☆11Updated 5 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- Augmented Memory and Beam Enumeration implementation☆24Updated 10 months ago
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆15Updated this week
- A tutorials suite for BioSimSpace.☆25Updated this week
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆11Updated 7 months ago
- ☆34Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- Enhanced Thompson Sampling☆10Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ML-guided visual inspection for molecular docking☆15Updated 2 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last month
- ☆13Updated 3 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆16Updated 8 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated last month
- ☆12Updated 3 months ago
- ☆12Updated 11 months ago