schrodinger / schrodingerdeepchemLinks
Deep-learning models for Drug Discovery and Quantum Chemistry
☆27Updated 7 years ago
Alternatives and similar repositories for schrodingerdeepchem
Users that are interested in schrodingerdeepchem are comparing it to the libraries listed below
Sorting:
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- ☆28Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- ☆46Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆55Updated this week
- Python for chemoinformatics☆51Updated 6 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 6 months ago
- ☆31Updated 2 months ago
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆73Updated 2 years ago
- ☆38Updated 4 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆16Updated 2 years ago
- Practical Cheminformatics Blog Posts☆61Updated 2 weeks ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 3 months ago
- The code for the QuickVina homepage.☆34Updated 2 years ago
- Everything to do with the Mur Ligase Project☆28Updated 3 months ago
- Molecular docking with Alchemical Interaction Grids☆29Updated last month
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Visualization tool for changing networks☆19Updated 7 years ago
- blogpost notebooks☆20Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 5 years ago
- Open-source tool for synthons-based library design.☆79Updated 5 months ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago