volkamerlab / ai_in_medicineLinks
☆37Updated 3 years ago
Alternatives and similar repositories for ai_in_medicine
Users that are interested in ai_in_medicine are comparing it to the libraries listed below
Sorting:
- MD pharmacophores and virtual screening☆33Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ChEMBL Similarity Search☆17Updated 4 years ago
- ☆27Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- ☆93Updated 6 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆33Updated 2 years ago
- ☆35Updated last year
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 5 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- Python for chemoinformatics☆51Updated 6 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Practical Cheminformatics Blog Posts☆66Updated 3 weeks ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆64Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆60Updated last month
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆29Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago