francescopatane96 / Computer_aided_drug_discovery_kit
This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.
☆19Updated last year
Alternatives and similar repositories for Computer_aided_drug_discovery_kit:
Users that are interested in Computer_aided_drug_discovery_kit are comparing it to the libraries listed below
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆51Updated 7 months ago
- ☆56Updated 2 years ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆43Updated 2 weeks ago
- Thompson Sampling☆66Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated 9 months ago
- ☆46Updated 2 weeks ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- ☆73Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆46Updated this week
- ☆56Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- ☆32Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated this week
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆64Updated last month
- An open library to work with pharmacophores.☆45Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- Ligand bioactivity prediction☆55Updated 8 months ago
- 3D_Molecular_Generation☆85Updated 4 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated 2 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- ☆30Updated 2 years ago
- ☆15Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- AI-powered Virtual Screening☆82Updated last year
- ☆27Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆40Updated 2 months ago
- POLYGON VAE For de novo Polypharmacology☆33Updated 3 weeks ago