tevang / tutorialsLinks
Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
☆34Updated 4 years ago
Alternatives and similar repositories for tutorials
Users that are interested in tutorials are comparing it to the libraries listed below
Sorting:
- ☆34Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆45Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- ☆28Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- ☆17Updated last year
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Scripts to do docking, single virtual screening, and etc.☆19Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- ☆27Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆28Updated 2 months 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
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- ☆64Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆48Updated 2 months ago