WIMNZhao / AIRLinks
AI-augmented R-group exploration in medicinal chemistry
☆18Updated last year
Alternatives and similar repositories for AIR
Users that are interested in AIR are comparing it to the libraries listed below
Sorting:
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- ☆17Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆19Updated 8 months ago
- ☆13Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- A tutorials suite for BioSimSpace.☆28Updated last week
- ☆12Updated 11 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- ☆17Updated 5 months ago
- ☆26Updated 2 months ago
- ☆35Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆23Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- ☆25Updated 8 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- ☆23Updated this week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 9 months ago
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆56Updated 7 months 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☆30Updated 5 months ago
- Enhanced Thompson Sampling☆11Updated 6 months ago
- Code used to mine surfaces.☆23Updated 8 months ago
- Contributed and additional nodes for maize☆17Updated 7 months ago