JanainaCruz / DeepVSLinks
Boosting Docking-Based Virtual Screening with Deep Learning
☆32Updated 5 years ago
Alternatives and similar repositories for DeepVS
Users that are interested in DeepVS are comparing it to the libraries listed below
Sorting:
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- RF-Score-VS binary☆31Updated 6 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- ☆28Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- ☆46Updated 2 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- ☆31Updated 2 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆38Updated 4 years ago
- ☆51Updated 2 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 3 years ago
- ☆37Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆45Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆49Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- pythonic interface to virtual screening software☆87Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆49Updated last week