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:
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated last year
- POLYGON VAE For de novo Polypharmacology☆43Mar 5, 2025Updated last year
- 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 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years 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.
- ☆12Jan 25, 2026Updated 5 months ago
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 6 months ago
- ☆17Jul 30, 2024Updated last year
- Python rich client for visual protein Sequence to Structure Analysis☆20Mar 31, 2026Updated 2 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated 2 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 9 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- ☆13May 24, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆19Sep 4, 2025Updated 9 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 3 years ago
- ☆18Mar 13, 2024Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆57Apr 20, 2026Updated 2 months ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- KinDEL is a large DNA-encoded library dataset containing two kinase targets (DDR1 and MAPK14) for benchmarking machine learning models.☆29Sep 2, 2025Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆174Feb 6, 2026Updated 4 months ago
- Official PyTorch Implementation of ADKF-IFT from Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction …☆10Jun 5, 2023Updated 3 years ago
- ☆55Jan 15, 2026Updated 5 months ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆18Jun 19, 2025Updated last year
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆18Jun 25, 2024Updated 2 years ago
- Fully automated high-throughput MD pipeline☆99Mar 11, 2026Updated 3 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Examples for the book 'Data Science in Chemistry', ISBN: 978-3-11-062939-2, Published: 23 Nov 2020☆18Dec 26, 2021Updated 4 years ago
- ☆12Oct 9, 2024Updated last year
- ☆26Mar 9, 2026Updated 3 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated 2 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago