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☆28Updated this week
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆17Updated last year
- ☆38Updated 4 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…☆17Updated last year
- A tutorials suite for BioSimSpace.☆31Updated 2 months ago
- ☆12Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆26Updated 3 weeks ago
- ☆13Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- ☆13Updated 11 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- ☆19Updated 7 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 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☆31Updated 7 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Enhanced Thompson Sampling☆11Updated 8 months ago
- Contributed and additional nodes for maize☆20Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆25Updated 10 months ago
- ☆35Updated 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.☆58Updated last week
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Examples of MolScore implementations☆11Updated last year
- ☆53Updated 7 months ago
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year