Benchmarking compound activity prediction for real-world drug discovery applications
☆14May 7, 2024Updated 2 years ago
Alternatives and similar repositories for CARA
Users that are interested in CARA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated 2 years ago
- NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models☆15Sep 5, 2025Updated last year
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated last year
- Predicts small molecule - protein interaction affinities using convolutional representations of distance-dependent interactions with atte…☆19Sep 22, 2025Updated last year
- 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.
- ☆40Feb 20, 2026Updated 8 months ago
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆25Aug 17, 2023Updated 3 years ago
- MDavocado - program for visualization of molecular dynamics trajectories☆10Mar 31, 2025Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- ☆10Sep 22, 2025Updated last year
- Official Code Repo for LinkLlama☆15Oct 12, 2026Updated 2 weeks ago
- ☆13Jan 25, 2026Updated 9 months ago
- ☆18Jul 30, 2024Updated 2 years ago
- 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.
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated 3 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆72Jul 5, 2026Updated 3 months ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- Deep Residual Learning for Molecular Force Fields☆13Aug 12, 2026Updated 2 months ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 4 years ago
- Plugin to show molecule images on mouseover using RDKit and Altair☆11May 15, 2024Updated 2 years ago
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆17May 3, 2023Updated 3 years ago
- ☆13May 24, 2026Updated 5 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆81Apr 7, 2026Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆42Oct 30, 2023Updated 3 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- CPSign - an open source modeling software made for QSAR, written in Java☆16Sep 9, 2026Updated last month
- Peptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding☆20Jul 7, 2026Updated 3 months ago
- ☆12Oct 9, 2024Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆18Mar 13, 2024Updated 2 years ago
- ☆19Sep 4, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Python rich client for visual protein Sequence to Structure Analysis☆22Mar 31, 2026Updated 6 months ago
- Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020☆19Sep 25, 2026Updated last month
- 2D Protein-Ligand Interaction Generator with PLIP output☆10Sep 7, 2025Updated last year
- The official repository for "Multi-channel learning for integrating structural hierarchies into context-dependent molecular representatio…☆15Feb 25, 2025Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆65Mar 30, 2026Updated 6 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆25May 17, 2024Updated 2 years ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 8 months ago