AI-augmented R-group exploration in medicinal chemistry
☆21Sep 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:
- ☆40Feb 20, 2026Updated 7 months ago
- ☆13Nov 26, 2024Updated last year
- 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 3 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆21Dec 5, 2024Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 9 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- ☆14Oct 9, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆10Jul 30, 2024Updated 2 years ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 6 months ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- Alchemical mutation scoring map☆11May 19, 2024Updated 2 years ago
- Generate Simple Pharmacophore Models with RDKit☆51Updated this week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated 3 weeks ago
- ☆14May 15, 2024Updated 2 years ago
- Synthetic Accessibility via Fragment Assembly Generation☆24Jul 3, 2026Updated 2 months ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 11 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆25Aug 18, 2025Updated last year
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 5 years ago
- Repository for Q and Q-FEP modules☆27Updated this week
- 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
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 3 years ago
- ☆83Feb 17, 2026Updated 7 months ago
- Thompson Sampling☆82May 7, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆39Jun 10, 2023Updated 3 years ago
- Write reproducible code for getting and processing ChEMBL☆95Sep 14, 2025Updated last year
- ☆14Jun 23, 2025Updated last year
- ☆16Aug 8, 2025Updated last year
- ☆25Jul 20, 2026Updated 2 months ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆15Jan 26, 2022Updated 4 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 4 years ago