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:
- 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
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- ☆25Updated last year
- ☆35Updated last year
- ☆17Updated last year
- ☆14Updated 5 months ago
- ☆47Updated 5 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆28Updated 7 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- ☆27Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 2 weeks ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 3 months ago
- ☆44Updated 3 years ago
- ☆16Updated 9 years ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago