A collection of virtual screening benchmarking
☆12Sep 16, 2023Updated 2 years ago
Alternatives and similar repositories for virtual-screening-validation
Users that are interested in virtual-screening-validation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A python library for prediction of drug metabolites☆22Mar 19, 2018Updated 8 years ago
- a universal machine learning model for predicting properties of Chemical Compounds☆11Sep 30, 2019Updated 6 years ago
- A web app to convert a PyMOL PSE file or PDB file to a easy to implement NGL.js view that can be implemented easily on any site☆12Nov 12, 2021Updated 4 years ago
- A Generative Adversarial Network Model Alternative to Animal Studies for Clinical Pathology Assessment☆18Jan 10, 2024Updated 2 years ago
- Official repository for multitask deep learning models.☆19Jun 12, 2026Updated last month
- 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.
- Download pdb/protein structures using Uniprot id; This script will download related PDB files, extract chains(Optional), remove duplicate…☆46Jul 24, 2024Updated 2 years ago
- WAVES is a reusable web application dedicated to bioinformatic tool integration☆16Mar 28, 2026Updated 3 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Updated this week
- An open library to work with pharmacophores.☆51Jul 6, 2023Updated 3 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- PhenoModel: A multimodal phenotypic drug design foundation model for discovering novel potential inhibitors of multiple cancer cells☆15Oct 6, 2025Updated 9 months ago
- Schrödinger Sketcher☆38Updated this week
- calculating RMSD between 2 conformers with different atom names☆13Jan 13, 2021Updated 5 years ago
- BridgeDPI: A Novel Graph Neural Network for Predicting Drug-Protein Interactions☆20Dec 25, 2024Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This script can clean up the disordered region in the AlphaFold DB structures to adapt it to the molecular docking, extract the sequence …☆15Apr 20, 2023Updated 3 years ago
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated last month
- A 'time'-like utility for Unix that measures peak memory usage☆18Jun 5, 2024Updated 2 years ago
- Utilities to programmatically query the PubChem database☆28Jun 26, 2026Updated 3 weeks ago
- A single-page application to extract references from academic papers by DOI, convert them to various citation formats, and download them …☆20Jan 25, 2026Updated 6 months ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆21Feb 11, 2025Updated last year
- The Expanded Package for IET Solvation☆13Feb 6, 2025Updated last year
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 9 months ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆85Jul 6, 2026Updated 2 weeks ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆17Jan 2, 2026Updated 6 months ago
- Easy to get started with molecular dynamics simulation.☆68May 19, 2026Updated 2 months ago
- A collection of cheminformatics scripts that use rdkit☆73Jul 1, 2022Updated 4 years ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 8 months ago
- ☆11Oct 28, 2022Updated 3 years ago
- ☆63Sep 18, 2025Updated 10 months ago
- ☆11Sep 2, 2024Updated last year
- PDBe MCP Servers integrate Protein Data Bank Europe resources with LLMs via Model Context Protocol. Provides seamless access to protein s…☆36Jul 16, 2026Updated last week
- ☆22Jan 5, 2025Updated last year
- 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.
- Jupyter Scatter Tutorial (that was first presented at SciPy '23)☆23May 20, 2025Updated last year
- ☆10Jun 24, 2023Updated 3 years ago
- Scripts for using pymol together with quantum chemistry programs☆18May 26, 2026Updated last month
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆15Jan 21, 2026Updated 6 months ago
- ☆19Jul 14, 2022Updated 4 years ago
- ☆18May 1, 2026Updated 2 months ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago