A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results of fragment screens on many diverse targets, this method has been shown to select a set of functionally diverse fragments that can get information more efficiently from new targets.
☆10Oct 11, 2022Updated 4 years ago
Alternatives and similar repositories for fragment-ranking
Users that are interested in fragment-ranking 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
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆27May 15, 2019Updated 7 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Few-shot machine learning for low-data drug discovery.☆20Jun 24, 2022Updated 4 years ago
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- ☆63Sep 18, 2025Updated last year
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 3 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- ☆35Feb 27, 2026Updated 8 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆26Jun 30, 2025Updated last year
- ☆40Feb 20, 2026Updated 8 months 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.
- ☆42Nov 10, 2020Updated 5 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- ☆44Feb 15, 2022Updated 4 years ago
- ☆19Dec 31, 2024Updated last year
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆21Nov 28, 2023Updated 2 years ago
- Open-source tool for synthons-based library design.☆92Jan 8, 2025Updated 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.
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years 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
- MDArena is an open benchmark for evaluating AI agents on molecular dynamics (MD) workflows.☆15Aug 29, 2026Updated 2 months ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆169Sep 29, 2022Updated 4 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 4 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Nov 7, 2016Updated 9 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Python application for finding apo and holo structures for user-defined protein-ligand interactions☆10Feb 7, 2023Updated 3 years ago
- 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.
- ☆61May 9, 2025Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆42Oct 30, 2023Updated 3 years ago
- A Light-Weight And Interpretable Molecular Docking Model☆26Oct 23, 2024Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 5 years ago
- ☆15Apr 4, 2025Updated last year
- Gaussian accelerated Molecular Dynamics in OpenMM☆10Jan 7, 2025Updated last year