Subpocket-based fingerprint for kinase pocket comparison
☆34Sep 24, 2023Updated 2 years ago
Alternatives and similar repositories for kissim
Users that are interested in kissim are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- A Python library for structural cheminformatics☆111Nov 18, 2025Updated 8 months ago
- Structure-informed machine learning for kinase modeling☆60Updated this week
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆17Jan 27, 2025Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆35Feb 22, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆14Jul 5, 2022Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated last month
- ☆11Aug 9, 2021Updated 4 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated last month
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 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.
- ML benchmarking and pipeling framework☆15Oct 28, 2025Updated 9 months ago
- Functions to scrape GPCR data from the web.☆19Nov 18, 2021Updated 4 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- ☆38Feb 14, 2022Updated 4 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆19Jun 3, 2025Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- 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.
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- Research and documentation on package management☆24Sep 2, 2021Updated 4 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 3 years ago
- ☆25Jan 16, 2024Updated 2 years ago
- ☆14Jul 6, 2023Updated 3 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆18Dec 26, 2022Updated 3 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,041Jul 23, 2026Updated last week
- 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.
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 9 months ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 5 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆36Feb 3, 2026Updated 5 months ago
- Open-source tool for synthons-based library design.☆90Jan 8, 2025Updated last year