Honza-R / PL-REXLinks
Data set of protein-ligand complexes with reliable experimental structures and affinities
☆43Updated last week
Alternatives and similar repositories for PL-REX
Users that are interested in PL-REX are comparing it to the libraries listed below
Sorting:
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 3 weeks ago
- Free Parametrization for Small Molecules☆36Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- ☆28Updated 5 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- ☆35Updated last year
- ☆31Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆50Updated 2 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆32Updated last month
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- A tutorials suite for BioSimSpace.☆27Updated 5 months ago
- ☆51Updated 5 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆53Updated 6 months ago
- A fragment-based molecular assembly toolkit☆38Updated last week
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆25Updated last year
- Code Space of SynLlama☆29Updated 3 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 2 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- Contributed and additional nodes for maize☆17Updated 6 months ago
- ☆17Updated last year