giovanni-bolcato / deepFMPOv3D
Implementation of Shape and Electrostatic similarity metric in deepFMPO.
☆43Updated 3 years ago
Alternatives and similar repositories for deepFMPOv3D:
Users that are interested in deepFMPOv3D are comparing it to the libraries listed below
- ☆44Updated 4 years ago
- ☆25Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 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 9 months ago
- ☆33Updated 10 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- ☆26Updated 7 months ago
- ☆17Updated 11 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- ☆26Updated last year
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- ☆19Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆18Updated last year
- ☆42Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆36Updated 2 weeks ago
- Fully automated docking pipeline (can be run in distributed environments)☆39Updated last week
- The public versio☆41Updated last year
- An open library to work with pharmacophores.☆43Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- ☆15Updated 6 months ago
- ☆25Updated 7 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago