katritchlab / V-SYNTHESLinks
☆81Updated 4 years ago
Alternatives and similar repositories for V-SYNTHES
Users that are interested in V-SYNTHES are comparing it to the libraries listed below
Sorting:
- ☆63Updated 10 months ago
- ☆69Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆129Updated 2 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 7 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Updated 6 months ago
- De novo drug design with deep interactome learning☆41Updated 7 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- A universal structure-directed lead optimization☆70Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 3 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆144Updated last week
- ☆92Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆128Updated 3 weeks ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated last week
- The public versio☆82Updated 2 years ago
- ☆64Updated 7 months ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆67Updated 11 months ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- binding free energy estimator 2☆137Updated 3 weeks ago
- 3D pharmacophore signatures and fingerprints☆111Updated 9 months ago
- ☆64Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆162Updated last week
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Updated 5 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- ☆101Updated 11 months ago
- ☆100Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 9 months ago
- Thompson Sampling☆79Updated 9 months ago