Mengjintao / SolCuration
☆9Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for SolCuration
- An implementation of the Solubility Forecast Index (SFI)☆19Updated 2 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆9Updated 6 months ago
- ☆33Updated 8 months ago
- ☆15Updated 7 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆34Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- ☆25Updated 10 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 7 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated 3 weeks ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Open-source protein-based pharmacophore modeling software☆15Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆30Updated 9 months ago
- ☆41Updated 2 years ago
- ☆28Updated last year
- Synthetic Bayesian Classification☆40Updated 3 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆11Updated 11 years ago
- ☆13Updated 10 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆23Updated last month
- Synthesis generative model☆36Updated last year
- ☆9Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago