PatWalters / practicalcheminformaticsLinks
☆27Updated 3 years ago
Alternatives and similar repositories for practicalcheminformatics
Users that are interested in practicalcheminformatics are comparing it to the libraries listed below
Sorting:
- ChEMBL Similarity Search☆17Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆34Updated last year
- ☆28Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆43Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆17Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆36Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last week
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆12Updated 3 months ago
- ☆26Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆45Updated 4 years ago
- ☆28Updated last year
- ☆37Updated last year
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13Updated 12 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆13Updated 3 weeks ago