oddt / rfscorevs
RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening
☆49Updated 6 years ago
Alternatives and similar repositories for rfscorevs:
Users that are interested in rfscorevs are comparing it to the libraries listed below
- RF-Score-VS binary☆31Updated 6 years ago
- ☆28Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated this week
- Kinase-focused fragment library☆65Updated 3 months ago
- ☆88Updated 2 months ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆65Updated 10 months ago
- ☆56Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆103Updated 4 months ago
- ☆45Updated 4 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated last year
- ☆55Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- ☆73Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆40Updated last month
- 3D diverse conformers generation using rdkit☆23Updated 3 years ago
- pythonic interface to virtual screening software☆86Updated 2 years ago
- Extended Connectivity Interaction Features☆30Updated 3 years ago
- The public versio☆52Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year