pfizer-opensource / torsional-strainLinks
☆20Updated 2 years ago
Alternatives and similar repositories for torsional-strain
Users that are interested in torsional-strain are comparing it to the libraries listed below
Sorting:
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- ☆35Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- ☆47Updated 5 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- ☆16Updated 8 years ago
- ☆28Updated 6 months ago
- ☆32Updated 3 months ago
- ☆44Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated last month
- ☆25Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆26Updated 2 years 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…☆32Updated 5 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated 2 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆54Updated 3 weeks ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆12Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆17Updated last year