quantaosun / Zinc-Million
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.
☆11Updated last year
Alternatives and similar repositories for Zinc-Million:
Users that are interested in Zinc-Million are comparing it to the libraries listed below
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆43Updated 3 months ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆75Updated 2 weeks ago
- ☆71Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆57Updated 5 months ago
- ☆38Updated last year
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆16Updated last year
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆68Updated 3 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Python3 translation of AutoDockTools☆112Updated 10 months ago
- Computer aided proximal decaging as a universal strategy for temporal protein activation☆23Updated 5 years ago
- ☆44Updated 2 years ago
- ☆51Updated 2 years ago
- AutoDock CrankPep for peptide and disordered protein docking☆50Updated 3 years ago
- De novo drug design with deep interactome learning☆33Updated 10 months ago
- ☆62Updated 2 years ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆41Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆68Updated 4 years ago
- Machine Learning models for in vitro enzyme kinetic parameter prediction☆42Updated 2 weeks ago
- PandaDock: A Physics-Based Molecular Docking using Python☆55Updated this week
- ☆18Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆104Updated 5 months ago
- ☆108Updated 2 years ago
- ☆28Updated last year
- ☆58Updated last year
- Analysis of contacts in molecular dynamics trajectories☆42Updated 5 years ago
- ☆85Updated 2 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆65Updated 10 months ago
- Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks☆29Updated 10 months ago