Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways
☆13Apr 23, 2025Updated last year
Alternatives and similar repositories for iCliff
Users that are interested in iCliff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- protein structure prediction with precision☆27May 14, 2024Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆60Nov 12, 2025Updated 5 months ago
- Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in…☆21Updated this week
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆116Updated this week
- ☆43Mar 18, 2022Updated 4 years 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.
- BitBIRCH clustering algorithm☆127Oct 21, 2025Updated 6 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆123Feb 17, 2026Updated 2 months ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆18Feb 2, 2026Updated 3 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆22Apr 7, 2023Updated 3 years ago
- ☆14May 15, 2024Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 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.
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 4 months ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 8 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- Discord bot created by ColorStack at UW-Madison to track and post internship opportunities within your Discord server☆10Apr 21, 2026Updated 2 weeks ago
- ☆52Jan 15, 2026Updated 3 months ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆24Jul 13, 2025Updated 9 months ago
- ☆17Jul 30, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- App for serotonergic targets☆12Jan 8, 2026Updated 3 months ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated 11 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆22Oct 2, 2024Updated last year
- 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.
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- PKSmart: Predicting PK properties using Chemical Structures☆19Sep 26, 2025Updated 7 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆38Jul 16, 2024Updated last year
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Jan 26, 2022Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 2 weeks 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…☆18Jun 14, 2024Updated last year