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
Sorting:
- Schrödinger 2D Sketcher☆23Updated this week
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 4 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆72Feb 9, 2026Updated 3 weeks ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Download pdb/protein structures using Uniprot id; This script will download related PDB files, extract chains(Optional), remove duplicate…☆46Jul 24, 2024Updated last year
- ☆10Feb 3, 2025Updated last year
- ☆10Jun 24, 2023Updated 2 years ago
- Python binding of GitHub CommonMark with extensions and renderers.☆11Nov 27, 2018Updated 7 years ago
- A LLM-based Agent Framework for Drug Discovery☆21Jan 11, 2026Updated last month
- ☆12Jul 5, 2024Updated last year
- Some scoring functions for predicting the effects of mutations on protein sequences using ESM-2☆11Dec 10, 2023Updated 2 years ago
- ☆11Sep 2, 2024Updated last year
- Lua-LS Addon for Xmake☆12Jun 5, 2024Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 9 months ago
- The Expanded Package for IET Solvation☆13Feb 6, 2025Updated last year
- ☆11Sep 1, 2023Updated 2 years ago
- Code for the MSB publication: Exploring amino acid functions and positional subtypes in a deep mutational landscape☆10Jun 11, 2022Updated 3 years ago
- 自动机场测速并选择最佳节点☆13Sep 8, 2022Updated 3 years ago
- JSON RPC v2.0 Sans I/O☆11Updated this week
- a universal machine learning model for predicting properties of Chemical Compounds☆11Sep 30, 2019Updated 6 years ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Jan 23, 2025Updated last year
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- django-counter-field makes it extremely easy to denormalize and keep track of related model counts.☆17Dec 24, 2025Updated 2 months ago
- spaceship-mode and tabble-mode: text/code alignment for variable-width fonts☆12Jun 8, 2024Updated last year
- ☆11Jan 21, 2019Updated 7 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆12Jun 14, 2022Updated 3 years ago
- Template for project development.☆13Feb 23, 2026Updated last week
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- autoprot provides standardised, fast, and reliable proteomics data analysis while ensuring a high customisability needed to tailor the an…☆10Feb 17, 2026Updated 2 weeks ago
- Supernova's MM-PBSA binding free energy calculation tool.☆11Updated this week
- It's a open-source paste system☆15Nov 27, 2011Updated 14 years ago
- My emacs config, now public!☆18Jan 5, 2014Updated 12 years ago
- ☆11May 3, 2025Updated 10 months ago
- ☆14Sep 27, 2024Updated last year
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆14Jan 22, 2024Updated 2 years ago
- ☆14Apr 24, 2024Updated last year
- GNEprop is a graph neural network-based model to predict antibacterial activity from molecular structures in virtual screening settings.☆40Oct 30, 2025Updated 4 months ago
- ☆17Jun 13, 2025Updated 8 months ago