Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.
☆13Dec 29, 2023Updated 2 years ago
Alternatives and similar repositories for Zinc-Million
Users that are interested in Zinc-Million are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…☆13Jul 3, 2023Updated 2 years ago
- A python script for PyMol to make protein-ligand interaction images.☆18Apr 1, 2025Updated last year
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 3 years ago
- Scripts used for virtual screening of small molecule inhibitors from ZINC database using Autodock Vina☆17Aug 25, 2014Updated 11 years ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 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.
- model builder for molecular dynamics simulations☆16Feb 16, 2023Updated 3 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆23Aug 18, 2025Updated 9 months ago
- Public domain forcefields for viparr☆19Jun 16, 2022Updated 3 years ago
- OPUS-TASS: A Protein Backbone Torsion Angles and Secondary Structure Predictor Based on Ensemble Neural Networks☆10Jul 9, 2020Updated 5 years ago
- [READ ONLY] Subtree split of Flarum statistics extension.☆13Apr 20, 2026Updated last month
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- Please use OFFICIAL repo: https://github.com/alanwilter/acpype☆13Dec 30, 2019Updated 6 years ago
- 好的CADD教程,资源总结☆25Apr 8, 2024Updated 2 years ago
- 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.
- End-to-end pipeline for segmenting cell nuclei on histology slides☆16Jul 19, 2022Updated 3 years ago
- ☆10Oct 2, 2022Updated 3 years ago
- [AAAI 2026] TrajEvo: Designing Trajectory Prediction Heuristics via LLM-driven Evolution☆19Aug 1, 2025Updated 9 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- This project is a reimplementation of the models introduced in the following papers: "Multiobjective de novo drug design with recurrent n…☆21Jul 9, 2022Updated 3 years ago
- ☆20Oct 28, 2025Updated 7 months ago
- A python library for single-cell metabolism data analysis.☆20Sep 15, 2025Updated 8 months ago
- Extracts fastq reads for specified barcode(s) from one or multiple FASTQ files☆13Jan 31, 2016Updated 10 years ago
- Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another not…☆37Apr 27, 2025Updated last year
- 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.
- ☆12Dec 15, 2020Updated 5 years ago
- NeurIPS 2022 paper, SubHypergraph Inductive Neural nEtwork☆19Aug 4, 2023Updated 2 years ago
- DeepTTC: a transformer-based model for predicting cancer drug response☆20Jun 1, 2023Updated 2 years ago
- Genomics 3D Visualizer☆14Jun 14, 2024Updated last year
- ☆10Apr 22, 2024Updated 2 years ago
- ☆41Jul 8, 2023Updated 2 years ago
- ☆10Apr 14, 2025Updated last year
- pdbx is a parser module in python for structures of the protein data bank in the mmcif format☆31Aug 9, 2024Updated last year
- Code repo for Spatio-Temporal Denoising Graph Autoencoder (STD-GAE)☆12Sep 6, 2022Updated 3 years ago
- 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.
- substructure search in large combinatorial spaces using openchemlib☆23Mar 6, 2026Updated 2 months ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Arima Capture HiC pipeline (Arima-CHiC)☆14May 16, 2024Updated 2 years ago
- Here, we report telomere-to-telomere (T2T) gap-free genomes for domesticated pepper Capsicum annuum and wild relative Capsicum rhomboideu…☆13Feb 18, 2024Updated 2 years ago
- Gapless, reference-quality Southern Han Chinese genome assembly and annotation☆12Oct 24, 2022Updated 3 years ago
- Graph Neural Network model for survival analysis from multi-omics data☆14Mar 9, 2022Updated 4 years ago
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆23Jul 11, 2022Updated 3 years ago