Kinase-focused fragment library
☆69Jan 28, 2026Updated 2 months ago
Alternatives and similar repositories for KinFragLib
Users that are interested in KinFragLib 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
- Structure-informed machine learning for kinase modeling☆62Updated this week
- A Python library for structural cheminformatics☆107Nov 18, 2025Updated 4 months ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆101Feb 24, 2025Updated 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.
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Sep 24, 2023Updated 2 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- ☆14Mar 7, 2024Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆488Mar 30, 2026Updated last week
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 6 months ago
- ☆17Jul 30, 2024Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- 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.
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 5 months ago
- ☆15Apr 14, 2023Updated 2 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated last week
- A script to run structural alerts using the RDKit and ChEMBL☆163Feb 17, 2026Updated last month
- ☆104Feb 15, 2024Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 10 months ago
- ☆27Sep 1, 2021Updated 4 years ago
- ☆14May 15, 2024Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆205Mar 30, 2026Updated last week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 7 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆230Jan 20, 2026Updated 2 months ago
- 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.
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆981Apr 1, 2026Updated last week
- 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 4 years ago
- ☆72Feb 24, 2026Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆36Apr 2, 2026Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆279Jan 25, 2026Updated 2 months ago