This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X-GRADE) and the scripts necessary to reproduce the results of the paper "GRADE and X-GRADE: Unveiling novel Protein-Ligand Interaction Fingerprints based on GRAIL-Scores"
☆13May 17, 2026Updated 3 weeks ago
Alternatives and similar repositories for GRADE
Users that are interested in GRADE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- ☆13Apr 4, 2025Updated last year
- A potential solution to the early-stage small molecule hit identification☆16May 28, 2026Updated 2 weeks ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- 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.
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆10Oct 31, 2025Updated 7 months ago
- ☆13Mar 21, 2021Updated 5 years ago
- ☆17Feb 13, 2023Updated 3 years ago
- ☆18Sep 14, 2022Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 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.
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆25Jun 30, 2025Updated 11 months ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- The Chemical Data Processing Toolkit☆122Updated this week
- ☆29Feb 27, 2026Updated 3 months ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated last week
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- ☆34Apr 28, 2026Updated last month
- An open library to work with pharmacophores.☆52Jul 6, 2023Updated 2 years ago
- AI Agents on 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.
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- ☆27Jul 3, 2024Updated last year
- Base pair-augmented SE(3)-flow matching for conditional RNA 3D structure generation☆13Jan 19, 2026Updated 4 months ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 2 years ago
- ☆55Jan 15, 2026Updated 4 months ago
- repository associated to our pipeline for lipid dynamics☆15Jun 17, 2024Updated last year
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated 2 months ago
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆19Dec 12, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆32May 8, 2024Updated 2 years ago
- ☆58Mar 14, 2024Updated 2 years ago
- Ligand binding site prediction and virtual screening☆12Oct 26, 2018Updated 7 years ago
- Bybit Historical Market Data Downloader☆13Feb 18, 2026Updated 3 months 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 3 years ago
- Python wrapper of Sparrow, State-of-the-art Nesting for 2D irregular strip packing☆32Mar 16, 2026Updated 2 months ago
- 分子シミュレーションの理論や関連するトピックをまとめたノート☆30Mar 7, 2024Updated 2 years ago