CADD（计算机辅助药物设计）学习资料
☆92May 13, 2023Updated 3 years ago
Alternatives and similar repositories for CADD-tutorial
Users that are interested in CADD-tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Artificial Intelligence Drug Design Tutorial, 人工智能药物设计教程☆73Oct 19, 2022Updated 3 years ago
- AIDD Tutorial Files，人工智能药物设计教程相关文件☆21Oct 31, 2022Updated 3 years ago
- Awesome AI-aided Drug Discovery☆42Jun 6, 2024Updated 2 years ago
- ☆17Dec 25, 2025Updated 9 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 5 months 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.
- ☆24Jul 5, 2023Updated 3 years ago
- Heuristic energy-based cyclic peptide design☆16Feb 21, 2025Updated last year
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆15Jan 26, 2022Updated 4 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated 2 years ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 7 months ago
- pepADMET: a novel computational platform for systematic ADMET evaluation of peptides☆27Oct 21, 2025Updated 11 months ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 7 months ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆21Oct 19, 2021Updated 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.
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- ☆31Mar 21, 2025Updated last year
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 6 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆98Jul 23, 2024Updated 2 years ago
- A comprehensive command-line based pipeline for the analysis of direct injection FT-ICR mass spectrometry data☆12Jul 13, 2026Updated 2 months ago
- ☆14May 15, 2024Updated 2 years ago
- This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and stru…☆27Aug 14, 2023Updated 3 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.
- Public version of the AIDD consortium code base☆11Mar 25, 2025Updated last year
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Benchmarking scripts for Gaia☆17Apr 10, 2025Updated last year
- ☆18Jul 30, 2024Updated 2 years ago
- BItsliced Genomic Signature Index - Efficient indexing and search in very large collections of WGS data☆10Jun 13, 2023Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆16Nov 8, 2020Updated 5 years ago
- ☆58Jan 15, 2026Updated 8 months ago
- Alchemical mutation scoring map☆11May 19, 2024Updated 2 years ago
- ☆17Sep 4, 2023Updated 3 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.
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 4, 2026Updated last month
- convert alignment bam to pairwise alignment or multiple sequence alignment (msa) at genome specific region☆13May 21, 2024Updated 2 years ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆116Aug 18, 2026Updated last month
- ☆20Nov 12, 2024Updated last year
- ☆21Dec 22, 2024Updated last year
- This repository includes the slides and the practicals for the course of Structural Bioinformatics of the MBB/QB degrees at the Universit…☆110Sep 24, 2026Updated 2 weeks ago