AI-augmented R-group exploration in medicinal chemistry
☆20Sep 25, 2024Updated last year
Alternatives and similar repositories for AIR
Users that are interested in AIR are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- ☆13Oct 9, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 30, 2026Updated 2 weeks ago
- ☆14May 15, 2024Updated last year
- ☆17Dec 5, 2024Updated last year
- ☆59Feb 17, 2026Updated last month
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- ☆13Nov 26, 2024Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 9 months ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆16Apr 24, 2025Updated 11 months ago
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 5 months ago
- BayeshERG Official Repository☆16May 30, 2025Updated 10 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 10 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆12Jul 5, 2024Updated last year
- LillyMol Public Code☆16Updated this week
- PKSmart: Predicting PK properties using Chemical Structures☆18Sep 26, 2025Updated 6 months ago
- Computer-aided synthesis planning☆48Mar 30, 2026Updated 2 weeks ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 4 months ago
- ☆94Aug 23, 2024Updated last year
- ☆30Mar 25, 2021Updated 5 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Thompson Sampling☆78May 7, 2025Updated 11 months ago
- ☆16Dec 31, 2024Updated last year
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆28Updated this week
- Free Parametrization for Small Molecules☆52Feb 18, 2026Updated last month
- Code Space of SynLlama☆47Dec 16, 2025Updated 3 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year